4-(2-methyl-4-methylsulfonylphenyl)butanoic acid

C12H16O4S — CID 117394411

IUPAC4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
SMILESCc1cc(S(C)(=O)=O)ccc1CCCC(=O)O
InChIInChI=1S/C12H16O4S/c1-9-8-11(17(2,15)16)7-6-10(9)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyYYIBFTRTJZBZLF-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.81
Rot. Bonds5

About 4-(2-methyl-4-methylsulfonylphenyl)butanoic acid

4-(2-methyl-4-methylsulfonylphenyl)butanoic acid (PubChem CID 117394411) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-(2-methyl-4-methylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
PubChem CID117394411
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
SMILESCc1cc(S(C)(=O)=O)ccc1CCCC(=O)O
InChIInChI=1S/C12H16O4S/c1-9-8-11(17(2,15)16)7-6-10(9)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyYYIBFTRTJZBZLF-UHFFFAOYSA-N
XLogP1.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
CID 117433758
2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117394358
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396432
5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid
CID 119219761
4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid
CID 81434264
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid
CID 117352745

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-methylsulfonylphenyl)butanoic acid?
The IUPAC name of 4-(2-methyl-4-methylsulfonylphenyl)butanoic acid (CID 117394411) is 4-(2-methyl-4-methylsulfonylphenyl)butanoic acid.
What is the SMILES notation for 4-(2-methyl-4-methylsulfonylphenyl)butanoic acid?
The canonical SMILES for 4-(2-methyl-4-methylsulfonylphenyl)butanoic acid is Cc1cc(S(C)(=O)=O)ccc1CCCC(=O)O.
What is the InChIKey of 4-(2-methyl-4-methylsulfonylphenyl)butanoic acid?
The InChIKey is YYIBFTRTJZBZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9-8-11(17(2,15)16)7-6-10(9)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-(2-methyl-4-methylsulfonylphenyl)butanoic acid?
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid has a molecular weight of 256.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 117394411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).