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98-61-3 | 4-Iodobenzenesulfonyl chloride
CAS No: 98-61-3 Catalog No: AG003LKN MDL No:MFCD00007441
Product Description
Catalog Number:
AG003LKN
Chemical Name:
4-Iodobenzenesulfonyl chloride
CAS Number:
98-61-3
Molecular Formula:
C6H4ClIO2S
Molecular Weight:
302.5172
MDL Number:
MFCD00007441
IUPAC Name:
4-iodobenzenesulfonyl chloride
InChI:
InChI=1S/C6H4ClIO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H
InChI Key:
POXFXTSTVWDWIR-UHFFFAOYSA-N
SMILES:
Ic1ccc(cc1)S(=O)(=O)Cl
EC Number:
202-686-9
UNII:
MVL274EZOG
NSC Number:
77079
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.867g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
302.51g/mol
Monoisotopic Mass:
301.867g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
42.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Molecular structure, vibrational spectroscopic, first hyperpolarizability, NBO and HOMO, LUMO studies of P-Iodobenzene sulfonyl chloride. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20111101 |
| N,N-Dimethyl-acetamide-4-iodo-benzene-sulfonic acid-water (1/1/1). | Acta crystallographica. Section E, Structure reports online 20081201 |
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