1-(benzenesulfonyl)propan-2-ol

C9H12O3S — CID 547258

IUPAC1-(benzenesulfonyl)propan-2-ol
SMILESCC(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H12O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeyADGDGIOFSAGJEX-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.84
Rot. Bonds3

About 1-(benzenesulfonyl)propan-2-ol

1-(benzenesulfonyl)propan-2-ol (PubChem CID 547258) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-(benzenesulfonyl)propan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)propan-2-ol
PubChem CID547258
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name1-(benzenesulfonyl)propan-2-ol
SMILESCC(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H12O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeyADGDGIOFSAGJEX-UHFFFAOYSA-N
XLogP0.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)propan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)propan-2-ol (CID 547258) is 1-(benzenesulfonyl)propan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)propan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)propan-2-ol is CC(O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)propan-2-ol?
The InChIKey is ADGDGIOFSAGJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3.
What are the key properties of 1-(benzenesulfonyl)propan-2-ol?
1-(benzenesulfonyl)propan-2-ol has a molecular weight of 200.26 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)propan-2-ol is sourced from PubChem (CID 547258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).