3-(benzenesulfonyl)butan-2-ol

C10H14O3S — CID 12776922

IUPAC3-(benzenesulfonyl)butan-2-ol
SMILESCC(O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O3S/c1-8(11)9(2)14(12,13)10-6-4-3-5-7-10/h3-9,11H,1-2H3
InChIKeyQOQVAXYUXWBXRR-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.23
Rot. Bonds3

About 3-(benzenesulfonyl)butan-2-ol

3-(benzenesulfonyl)butan-2-ol (PubChem CID 12776922) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(benzenesulfonyl)butan-2-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)butan-2-ol
PubChem CID12776922
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name3-(benzenesulfonyl)butan-2-ol
SMILESCC(O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O3S/c1-8(11)9(2)14(12,13)10-6-4-3-5-7-10/h3-9,11H,1-2H3
InChIKeyQOQVAXYUXWBXRR-UHFFFAOYSA-N
XLogP1.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)butan-2-ol?
The IUPAC name of 3-(benzenesulfonyl)butan-2-ol (CID 12776922) is 3-(benzenesulfonyl)butan-2-ol.
What is the SMILES notation for 3-(benzenesulfonyl)butan-2-ol?
The canonical SMILES for 3-(benzenesulfonyl)butan-2-ol is CC(O)C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)butan-2-ol?
The InChIKey is QOQVAXYUXWBXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-8(11)9(2)14(12,13)10-6-4-3-5-7-10/h3-9,11H,1-2H3.
What are the key properties of 3-(benzenesulfonyl)butan-2-ol?
3-(benzenesulfonyl)butan-2-ol has a molecular weight of 214.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)butan-2-ol is sourced from PubChem (CID 12776922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).