2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid

C16H16O4S — CID 115461297

IUPAC2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid
SMILESCc1ccccc1S(=O)(=O)Cc1ccccc1CC(=O)O
InChIInChI=1S/C16H16O4S/c1-12-6-2-5-9-15(12)21(19,20)11-14-8-4-3-7-13(14)10-16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyYVIQXAYLAWPHAX-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.60
Rot. Bonds5

About 2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid

2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid (PubChem CID 115461297) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid
PubChem CID115461297
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid
SMILESCc1ccccc1S(=O)(=O)Cc1ccccc1CC(=O)O
InChIInChI=1S/C16H16O4S/c1-12-6-2-5-9-15(12)21(19,20)11-14-8-4-3-7-13(14)10-16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyYVIQXAYLAWPHAX-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline
CID 60892582
2-(2-methylphenyl)acetic acid
CID 67440217
2-(2-methylphenyl)sulfonyl-1-phenylethanone
CID 53400632
2-(2-methylphenyl)sulfonylacetamide
CID 47361891
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889
CID 172781001
CID 172781001
CID 172781038
CID 172781038
3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 53213816
2-(2-methylphenyl)sulfonylacetonitrile
CID 21255004
5-fluoro-2-[(2-methylphenyl)sulfonylmethyl]aniline
CID 64769198
2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid
CID 70531745
2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid
CID 87676922

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid (CID 115461297) is 2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid is Cc1ccccc1S(=O)(=O)Cc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid?
The InChIKey is YVIQXAYLAWPHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-12-6-2-5-9-15(12)21(19,20)11-14-8-4-3-7-13(14)10-16(17)18/h2-9H,10-11H2,1H3,(H,17,18).
What are the key properties of 2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid?
2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid has a molecular weight of 304.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid is sourced from PubChem (CID 115461297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).