1-butylsulfonyl-3-chloropropan-2-ol

C7H15ClO3S — CID 13087303

IUPAC1-butylsulfonyl-3-chloropropan-2-ol
SMILESCCCCS(=O)(=O)CC(O)CCl
InChIInChI=1S/C7H15ClO3S/c1-2-3-4-12(10,11)6-7(9)5-8/h7,9H,2-6H2,1H3
InChIKeyOZPBWHOAIXZKNK-UHFFFAOYSA-N
MW214.71 g/mol
LogP0.80
Rot. Bonds6

About 1-butylsulfonyl-3-chloropropan-2-ol

1-butylsulfonyl-3-chloropropan-2-ol (PubChem CID 13087303) has the molecular formula C7H15ClO3S and a molecular weight of 214.71 g/mol. Its IUPAC name is 1-butylsulfonyl-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-butylsulfonyl-3-chloropropan-2-ol
PubChem CID13087303
Molecular FormulaC7H15ClO3S
Molecular Weight214.71 g/mol
Exact Mass214.04
IUPAC Name1-butylsulfonyl-3-chloropropan-2-ol
SMILESCCCCS(=O)(=O)CC(O)CCl
InChIInChI=1S/C7H15ClO3S/c1-2-3-4-12(10,11)6-7(9)5-8/h7,9H,2-6H2,1H3
InChIKeyOZPBWHOAIXZKNK-UHFFFAOYSA-N
XLogP0.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.71
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-3-chloropropan-2-ol?
The IUPAC name of 1-butylsulfonyl-3-chloropropan-2-ol (CID 13087303) is 1-butylsulfonyl-3-chloropropan-2-ol.
What is the SMILES notation for 1-butylsulfonyl-3-chloropropan-2-ol?
The canonical SMILES for 1-butylsulfonyl-3-chloropropan-2-ol is CCCCS(=O)(=O)CC(O)CCl.
What is the InChIKey of 1-butylsulfonyl-3-chloropropan-2-ol?
The InChIKey is OZPBWHOAIXZKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClO3S/c1-2-3-4-12(10,11)6-7(9)5-8/h7,9H,2-6H2,1H3.
What are the key properties of 1-butylsulfonyl-3-chloropropan-2-ol?
1-butylsulfonyl-3-chloropropan-2-ol has a molecular weight of 214.71 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-3-chloropropan-2-ol is sourced from PubChem (CID 13087303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).