3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid

C16H16O4S — CID 60710313

IUPAC3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid
SMILESCc1ccccc1CS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H16O4S/c1-12-5-2-3-7-15(12)11-21(19,20)10-13-6-4-8-14(9-13)16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyVRQJQEXDFIFJEB-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.81
Rot. Bonds5

About 3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid

3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid (PubChem CID 60710313) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid
PubChem CID60710313
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid
SMILESCc1ccccc1CS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H16O4S/c1-12-5-2-3-7-15(12)11-21(19,20)10-13-6-4-8-14(9-13)16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyVRQJQEXDFIFJEB-UHFFFAOYSA-N
XLogP2.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid
CID 166224462
3-(butylsulfonylmethyl)benzoic acid
CID 43615611
3-benzyl-4-methylbenzoic acid
CID 22349488
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide
CID 94804904
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid
CID 94804400
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid
CID 62771748
3-ethylbenzoic acid;propane
CID 177324794

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid?
The IUPAC name of 3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid (CID 60710313) is 3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid is Cc1ccccc1CS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid?
The InChIKey is VRQJQEXDFIFJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-12-5-2-3-7-15(12)11-21(19,20)10-13-6-4-8-14(9-13)16(17)18/h2-9H,10-11H2,1H3,(H,17,18).
What are the key properties of 3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid?
3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid is sourced from PubChem (CID 60710313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).