2-benzylsulfonylbenzoic acid

C14H12O4S — CID 561426

IUPAC2-benzylsulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H12O4S/c15-14(16)12-8-4-5-9-13(12)19(17,18)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKeyGMVRFXQEJYYRMJ-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.36
Rot. Bonds4

About 2-benzylsulfonylbenzoic acid

2-benzylsulfonylbenzoic acid (PubChem CID 561426) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-benzylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-benzylsulfonylbenzoic acid
PubChem CID561426
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name2-benzylsulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H12O4S/c15-14(16)12-8-4-5-9-13(12)19(17,18)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKeyGMVRFXQEJYYRMJ-UHFFFAOYSA-N
XLogP2.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-benzylsulfonyl-N-(2-phenylethyl)benzamide
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2-(3-hydroxypropylsulfonyl)benzoic acid
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2-benzylsulfonyl-N-(4-fluorophenyl)benzamide
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2-(3-amino-3-oxopropyl)sulfonylbenzoic acid
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2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
CID 24696772
2-(2-fluoropropylsulfonyl)benzoic acid
CID 84705661
lithium;2-sulfobenzoic acid;chloride
CID 87872456
4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
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2-[benzyl(phenyl)sulfamoyl]benzoic acid
CID 18615547

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonylbenzoic acid?
The IUPAC name of 2-benzylsulfonylbenzoic acid (CID 561426) is 2-benzylsulfonylbenzoic acid.
What is the SMILES notation for 2-benzylsulfonylbenzoic acid?
The canonical SMILES for 2-benzylsulfonylbenzoic acid is O=C(O)c1ccccc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfonylbenzoic acid?
The InChIKey is GMVRFXQEJYYRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c15-14(16)12-8-4-5-9-13(12)19(17,18)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16).
What are the key properties of 2-benzylsulfonylbenzoic acid?
2-benzylsulfonylbenzoic acid has a molecular weight of 276.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonylbenzoic acid is sourced from PubChem (CID 561426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).