4-(benzenesulfonyl)-2-methylbutan-1-ol

C11H16O3S — CID 14167839

IUPAC4-(benzenesulfonyl)-2-methylbutan-1-ol
SMILESCC(CO)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O3S/c1-10(9-12)7-8-15(13,14)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyVZUBNCGOEFLUFI-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.48
Rot. Bonds5

About 4-(benzenesulfonyl)-2-methylbutan-1-ol

4-(benzenesulfonyl)-2-methylbutan-1-ol (PubChem CID 14167839) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-methylbutan-1-ol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-methylbutan-1-ol
PubChem CID14167839
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name4-(benzenesulfonyl)-2-methylbutan-1-ol
SMILESCC(CO)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O3S/c1-10(9-12)7-8-15(13,14)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyVZUBNCGOEFLUFI-UHFFFAOYSA-N
XLogP1.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-methylbutan-1-ol?
The IUPAC name of 4-(benzenesulfonyl)-2-methylbutan-1-ol (CID 14167839) is 4-(benzenesulfonyl)-2-methylbutan-1-ol.
What is the SMILES notation for 4-(benzenesulfonyl)-2-methylbutan-1-ol?
The canonical SMILES for 4-(benzenesulfonyl)-2-methylbutan-1-ol is CC(CO)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-2-methylbutan-1-ol?
The InChIKey is VZUBNCGOEFLUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-10(9-12)7-8-15(13,14)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-2-methylbutan-1-ol?
4-(benzenesulfonyl)-2-methylbutan-1-ol has a molecular weight of 228.31 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-methylbutan-1-ol is sourced from PubChem (CID 14167839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).