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155863-33-5 | Ethanol, 2-(4-isothiocyanatophenoxy)-, 1-(4-methylbenzenesulfonate)
CAS No: 155863-33-5 Catalog No: AG001OB0 MDL No:
Product Description
Catalog Number:
AG001OB0
Chemical Name:
Ethanol, 2-(4-isothiocyanatophenoxy)-, 1-(4-methylbenzenesulfonate)
CAS Number:
155863-33-5
Molecular Formula:
C16H15NO4S2
Molecular Weight:
349.4246
IUPAC Name:
2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate
InChI:
InChI=1S/C16H15NO4S2/c1-13-2-8-16(9-3-13)23(18,19)21-11-10-20-15-6-4-14(5-7-15)17-12-22/h2-9H,10-11H2,1H3
InChI Key:
LILJDLJORCAIDG-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)OCCOS(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
495
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.044g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
349.419g/mol
Monoisotopic Mass:
349.044g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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