4-benzylsulfonylbenzoic acid

C14H12O4S — CID 3239622

IUPAC4-benzylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C14H12O4S/c15-14(16)12-6-8-13(9-7-12)19(17,18)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
InChIKeyPCISPSYBKMGNFW-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.36
Rot. Bonds4

About 4-benzylsulfonylbenzoic acid

4-benzylsulfonylbenzoic acid (PubChem CID 3239622) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-benzylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-benzylsulfonylbenzoic acid
PubChem CID3239622
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name4-benzylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C14H12O4S/c15-14(16)12-6-8-13(9-7-12)19(17,18)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
InChIKeyPCISPSYBKMGNFW-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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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonylbenzoic acid?
The IUPAC name of 4-benzylsulfonylbenzoic acid (CID 3239622) is 4-benzylsulfonylbenzoic acid.
What is the SMILES notation for 4-benzylsulfonylbenzoic acid?
The canonical SMILES for 4-benzylsulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 4-benzylsulfonylbenzoic acid?
The InChIKey is PCISPSYBKMGNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c15-14(16)12-6-8-13(9-7-12)19(17,18)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16).
What are the key properties of 4-benzylsulfonylbenzoic acid?
4-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 4-benzylsulfonylbenzoic acid is sourced from PubChem (CID 3239622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).