2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid

C13H18O4S — CID 43440376

IUPAC2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
SMILESCC(C)CCS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18O4S/c1-10(2)7-8-18(16,17)12-5-3-11(4-6-12)9-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)
InChIKeyQTXSYZKVGRKIBW-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.13
Rot. Bonds6

About 2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid

2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid (PubChem CID 43440376) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
PubChem CID43440376
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
SMILESCC(C)CCS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18O4S/c1-10(2)7-8-18(16,17)12-5-3-11(4-6-12)9-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)
InChIKeyQTXSYZKVGRKIBW-UHFFFAOYSA-N
XLogP2.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid
CID 115324996
3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
CID 93189570
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
CID 82926769
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid
CID 115942726
2-[4-[ethyl(2-methylpropyl)sulfamoyl]phenyl]acetic acid
CID 43440509
2-[4-(2-methylbutylsulfamoyl)phenyl]acetic acid
CID 62694334
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetic acid
CID 15612083
2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid
CID 58150647
2-(4-sulfophenyl)acetic acid
CID 5205069
2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid
CID 61245697
2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid
CID 116615991

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid (CID 43440376) is 2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid is CC(C)CCS(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid?
The InChIKey is QTXSYZKVGRKIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10(2)7-8-18(16,17)12-5-3-11(4-6-12)9-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid?
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid has a molecular weight of 270.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 43440376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).