1-(benzenesulfonyl)-3-methylbutan-2-ol

C11H16O3S — CID 12958391

IUPAC1-(benzenesulfonyl)-3-methylbutan-2-ol
SMILESCC(C)C(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O3S/c1-9(2)11(12)8-15(13,14)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3
InChIKeyNXOQSXUVDDGMKZ-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.48
Rot. Bonds4

About 1-(benzenesulfonyl)-3-methylbutan-2-ol

1-(benzenesulfonyl)-3-methylbutan-2-ol (PubChem CID 12958391) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-methylbutan-2-ol
PubChem CID12958391
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-(benzenesulfonyl)-3-methylbutan-2-ol
SMILESCC(C)C(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O3S/c1-9(2)11(12)8-15(13,14)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3
InChIKeyNXOQSXUVDDGMKZ-UHFFFAOYSA-N
XLogP1.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 1-(benzenesulfonyl)-3-methylbutan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-3-methylbutan-2-ol (CID 12958391) is 1-(benzenesulfonyl)-3-methylbutan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-3-methylbutan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-3-methylbutan-2-ol is CC(C)C(O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-methylbutan-2-ol?
The InChIKey is NXOQSXUVDDGMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-9(2)11(12)8-15(13,14)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-methylbutan-2-ol?
1-(benzenesulfonyl)-3-methylbutan-2-ol has a molecular weight of 228.31 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-methylbutan-2-ol is sourced from PubChem (CID 12958391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).