4-(3-methylbutylsulfonyl)butanoic acid

C9H18O4S — CID 82182588

IUPAC4-(3-methylbutylsulfonyl)butanoic acid
SMILESCC(C)CCS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C9H18O4S/c1-8(2)5-7-14(12,13)6-3-4-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyOWABYGIOPWLFTK-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.31
Rot. Bonds7

About 4-(3-methylbutylsulfonyl)butanoic acid

4-(3-methylbutylsulfonyl)butanoic acid (PubChem CID 82182588) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-(3-methylbutylsulfonyl)butanoic acid.

Molecular Properties

Compound Name4-(3-methylbutylsulfonyl)butanoic acid
PubChem CID82182588
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name4-(3-methylbutylsulfonyl)butanoic acid
SMILESCC(C)CCS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C9H18O4S/c1-8(2)5-7-14(12,13)6-3-4-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyOWABYGIOPWLFTK-UHFFFAOYSA-N
XLogP1.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylsulfonyl)butanoic acid?
The IUPAC name of 4-(3-methylbutylsulfonyl)butanoic acid (CID 82182588) is 4-(3-methylbutylsulfonyl)butanoic acid.
What is the SMILES notation for 4-(3-methylbutylsulfonyl)butanoic acid?
The canonical SMILES for 4-(3-methylbutylsulfonyl)butanoic acid is CC(C)CCS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-(3-methylbutylsulfonyl)butanoic acid?
The InChIKey is OWABYGIOPWLFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-8(2)5-7-14(12,13)6-3-4-9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 4-(3-methylbutylsulfonyl)butanoic acid?
4-(3-methylbutylsulfonyl)butanoic acid has a molecular weight of 222.31 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfonyl)butanoic acid is sourced from PubChem (CID 82182588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).