6-(4-benzylphenyl)sulfonylhexanoic acid

C19H22O4S — CID 15667472

IUPAC6-(4-benzylphenyl)sulfonylhexanoic acid
SMILESO=C(O)CCCCCS(=O)(=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C19H22O4S/c20-19(21)9-5-2-6-14-24(22,23)18-12-10-17(11-13-18)15-16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,20,21)
InChIKeyQCFSNGMCKUFLCA-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.70
Rot. Bonds9

About 6-(4-benzylphenyl)sulfonylhexanoic acid

6-(4-benzylphenyl)sulfonylhexanoic acid (PubChem CID 15667472) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 6-(4-benzylphenyl)sulfonylhexanoic acid.

Molecular Properties

Compound Name6-(4-benzylphenyl)sulfonylhexanoic acid
PubChem CID15667472
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name6-(4-benzylphenyl)sulfonylhexanoic acid
SMILESO=C(O)CCCCCS(=O)(=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C19H22O4S/c20-19(21)9-5-2-6-14-24(22,23)18-12-10-17(11-13-18)15-16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,20,21)
InChIKeyQCFSNGMCKUFLCA-UHFFFAOYSA-N
XLogP3.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(4-benzylphenyl)sulfonylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sulindac Sulfone
CID 5472495
4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
4-Mesylphenylacetic acid
CID 572345
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
[2-(Biphenyl-4-sulfonyl)phenyl]acetic Acid
CID 44479701
2-(4-Phenylphenyl)sulfonylacetic acid
CID 515118
3-(Biphenyl-4-sulfonyl)-propionic acid
CID 515130
(Z)-5-Fluoro-2-methyl-1-[p-(methylsulfonyl)benzylidene]indene-3-acetic acid
CID 6158261
3-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yl)propanoic acid
CID 11574877
2-(4-Benzoyl-benzenesulfonylmethyl)-5-phenyl-pentanoic acid
CID 18533077
3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylphenyl)sulfonylhexanoic acid?
The IUPAC name of 6-(4-benzylphenyl)sulfonylhexanoic acid (CID 15667472) is 6-(4-benzylphenyl)sulfonylhexanoic acid.
What is the SMILES notation for 6-(4-benzylphenyl)sulfonylhexanoic acid?
The canonical SMILES for 6-(4-benzylphenyl)sulfonylhexanoic acid is O=C(O)CCCCCS(=O)(=O)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 6-(4-benzylphenyl)sulfonylhexanoic acid?
The InChIKey is QCFSNGMCKUFLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c20-19(21)9-5-2-6-14-24(22,23)18-12-10-17(11-13-18)15-16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,20,21).
What are the key properties of 6-(4-benzylphenyl)sulfonylhexanoic acid?
6-(4-benzylphenyl)sulfonylhexanoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylphenyl)sulfonylhexanoic acid is sourced from PubChem (CID 15667472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).