4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid

C16H16O4S — CID 61030223

IUPAC4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid
SMILESCc1cc(C)cc(CS(=O)(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H16O4S/c1-11-7-12(2)9-13(8-11)10-21(19,20)15-5-3-14(4-6-15)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyPGVCZTKMSKBBTH-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.98
Rot. Bonds4

About 4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid

4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid (PubChem CID 61030223) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid
PubChem CID61030223
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid
SMILESCc1cc(C)cc(CS(=O)(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H16O4S/c1-11-7-12(2)9-13(8-11)10-21(19,20)15-5-3-14(4-6-15)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyPGVCZTKMSKBBTH-UHFFFAOYSA-N
XLogP2.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
4-[(4-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342
3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid
CID 102766341
4-(benzenesulfonylmethyl)-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 55916827
4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82865282
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
CID 60972281
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
CID 158355468
CID 158355468
2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
CID 102881273

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid (CID 61030223) is 4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid is Cc1cc(C)cc(CS(=O)(=O)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid?
The InChIKey is PGVCZTKMSKBBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-11-7-12(2)9-13(8-11)10-21(19,20)15-5-3-14(4-6-15)16(17)18/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid?
4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 61030223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).