2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid

C16H16O4S — CID 105345550

IUPAC2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C16H16O4S/c1-12-2-8-15(9-3-12)21(19,20)11-14-6-4-13(5-7-14)10-16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyBOZNGRCIUVWUDW-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.60
Rot. Bonds5

About 2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid

2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid (PubChem CID 105345550) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
PubChem CID105345550
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C16H16O4S/c1-12-2-8-15(9-3-12)21(19,20)11-14-6-4-13(5-7-14)10-16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyBOZNGRCIUVWUDW-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-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 43440371
3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid
CID 119220917
2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
CID 105345558
methane;1-methyl-4-(2-methylpropyl)benzene;tris(1-methyl-4-[[4-(2-methylpropyl)phenyl]methylsulfonyl]benzene);tris(1-(4-methylphenyl)-2-[4-(2-methylpropyl)phenyl]ethanone);2-[4-(2-methylpropyl)phenyl]-1-phenylethanone
CID 162180580
2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
CID 43440403
2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 107043081
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 43440370
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid (CID 105345550) is 2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid is Cc1ccc(S(=O)(=O)Cc2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid?
The InChIKey is BOZNGRCIUVWUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-12-2-8-15(9-3-12)21(19,20)11-14-6-4-13(5-7-14)10-16(17)18/h2-9H,10-11H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid?
2-[4-[(4-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-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid is sourced from PubChem (CID 105345550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).