1-(benzenesulfonyl)-1-chloropropan-2-ol

C9H11ClO3S — CID 70438780

IUPAC1-(benzenesulfonyl)-1-chloropropan-2-ol
SMILESCC(O)C(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11ClO3S/c1-7(11)9(10)14(12,13)8-5-3-2-4-6-8/h2-7,9,11H,1H3
InChIKeyKJNRNAKEEKLCHS-UHFFFAOYSA-N
MW234.70 g/mol
LogP1.41
Rot. Bonds3

About 1-(benzenesulfonyl)-1-chloropropan-2-ol

1-(benzenesulfonyl)-1-chloropropan-2-ol (PubChem CID 70438780) has the molecular formula C9H11ClO3S and a molecular weight of 234.70 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-chloropropan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-chloropropan-2-ol
PubChem CID70438780
Molecular FormulaC9H11ClO3S
Molecular Weight234.70 g/mol
Exact Mass234.01
IUPAC Name1-(benzenesulfonyl)-1-chloropropan-2-ol
SMILESCC(O)C(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11ClO3S/c1-7(11)9(10)14(12,13)8-5-3-2-4-6-8/h2-7,9,11H,1H3
InChIKeyKJNRNAKEEKLCHS-UHFFFAOYSA-N
XLogP1.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonyl(phenyl)methanol
CID 174895803
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
(2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol
CID 100987335
2,7-bis(benzenesulfonyl)octane-4,5-diol
CID 86168417
4-(benzenesulfonyl)pentan-2-ol
CID 12920591
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
1-bromoethylsulfonylbenzene
CID 13411545
[chloro(methylsulfinyl)methyl]sulfonylbenzene
CID 89140865
[(Z)-pent-3-en-2-yl]sulfonylbenzene
CID 146400079
1-isocyanoethylsulfonylbenzene
CID 141249336
4-[1-(benzenesulfonyl)ethyl]phenol
CID 44605384
2-amino-1-(benzenesulfonyl)ethanol
CID 117037374

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1-chloropropan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-1-chloropropan-2-ol (CID 70438780) is 1-(benzenesulfonyl)-1-chloropropan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-1-chloropropan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-1-chloropropan-2-ol is CC(O)C(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1-chloropropan-2-ol?
The InChIKey is KJNRNAKEEKLCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S/c1-7(11)9(10)14(12,13)8-5-3-2-4-6-8/h2-7,9,11H,1H3.
What are the key properties of 1-(benzenesulfonyl)-1-chloropropan-2-ol?
1-(benzenesulfonyl)-1-chloropropan-2-ol has a molecular weight of 234.70 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-chloropropan-2-ol is sourced from PubChem (CID 70438780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).