3-methyl-2-(4-methylpentylsulfonyl)butanoic acid

C11H22O4S — CID 105354640

IUPAC3-methyl-2-(4-methylpentylsulfonyl)butanoic acid
SMILESCC(C)CCCS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C11H22O4S/c1-8(2)6-5-7-16(14,15)10(9(3)4)11(12)13/h8-10H,5-7H2,1-4H3,(H,12,13)
InChIKeyRBLGMITYAOBASK-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.95
Rot. Bonds7

About 3-methyl-2-(4-methylpentylsulfonyl)butanoic acid

3-methyl-2-(4-methylpentylsulfonyl)butanoic acid (PubChem CID 105354640) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-methyl-2-(4-methylpentylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-methylpentylsulfonyl)butanoic acid
PubChem CID105354640
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name3-methyl-2-(4-methylpentylsulfonyl)butanoic acid
SMILESCC(C)CCCS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C11H22O4S/c1-8(2)6-5-7-16(14,15)10(9(3)4)11(12)13/h8-10H,5-7H2,1-4H3,(H,12,13)
InChIKeyRBLGMITYAOBASK-UHFFFAOYSA-N
XLogP1.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylpentylsulfonyl)butanoic acid?
The IUPAC name of 3-methyl-2-(4-methylpentylsulfonyl)butanoic acid (CID 105354640) is 3-methyl-2-(4-methylpentylsulfonyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4-methylpentylsulfonyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4-methylpentylsulfonyl)butanoic acid is CC(C)CCCS(=O)(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(4-methylpentylsulfonyl)butanoic acid?
The InChIKey is RBLGMITYAOBASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-8(2)6-5-7-16(14,15)10(9(3)4)11(12)13/h8-10H,5-7H2,1-4H3,(H,12,13).
What are the key properties of 3-methyl-2-(4-methylpentylsulfonyl)butanoic acid?
3-methyl-2-(4-methylpentylsulfonyl)butanoic acid has a molecular weight of 250.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylpentylsulfonyl)butanoic acid is sourced from PubChem (CID 105354640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).