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174961-63-8 | Benzoic acid, 3-[(chlorosulfonyl)methyl]-, methyl ester
CAS No: 174961-63-8 Catalog No: AG00202L MDL No:MFCD09971785
Product Description
Catalog Number:
AG00202L
Chemical Name:
Benzoic acid, 3-[(chlorosulfonyl)methyl]-, methyl ester
CAS Number:
174961-63-8
Molecular Formula:
C9H9ClO4S
Molecular Weight:
248.6834
MDL Number:
MFCD09971785
IUPAC Name:
methyl 3-(chlorosulfonylmethyl)benzoate
InChI:
InChI=1S/C9H9ClO4S/c1-14-9(11)8-4-2-3-7(5-8)6-15(10,12)13/h2-5H,6H2,1H3
InChI Key:
QFJXEOZOBANBNV-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1)CS(=O)(=O)Cl
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.991g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.677g/mol
Monoisotopic Mass:
247.991g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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