1-(oxepan-4-yl)propane-2-sulfonyl chloride

C9H17ClO3S — CID 123821105

IUPAC1-(oxepan-4-yl)propane-2-sulfonyl chloride
SMILESCC(CC1CCCOCC1)S(=O)(=O)Cl
InChIInChI=1S/C9H17ClO3S/c1-8(14(10,11)12)7-9-3-2-5-13-6-4-9/h8-9H,2-7H2,1H3
InChIKeyBPJRQQOECYRUGK-UHFFFAOYSA-N
MW240.75 g/mol
LogP2.15
Rot. Bonds3

About 1-(oxepan-4-yl)propane-2-sulfonyl chloride

1-(oxepan-4-yl)propane-2-sulfonyl chloride (PubChem CID 123821105) has the molecular formula C9H17ClO3S and a molecular weight of 240.75 g/mol. Its IUPAC name is 1-(oxepan-4-yl)propane-2-sulfonyl chloride.

Molecular Properties

Compound Name1-(oxepan-4-yl)propane-2-sulfonyl chloride
PubChem CID123821105
Molecular FormulaC9H17ClO3S
Molecular Weight240.75 g/mol
Exact Mass240.06
IUPAC Name1-(oxepan-4-yl)propane-2-sulfonyl chloride
SMILESCC(CC1CCCOCC1)S(=O)(=O)Cl
InChIInChI=1S/C9H17ClO3S/c1-8(14(10,11)12)7-9-3-2-5-13-6-4-9/h8-9H,2-7H2,1H3
InChIKeyBPJRQQOECYRUGK-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(oxepan-4-yl)propane-2-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(oxepan-4-yl)propane-2-sulfonyl chloride?
The IUPAC name of 1-(oxepan-4-yl)propane-2-sulfonyl chloride (CID 123821105) is 1-(oxepan-4-yl)propane-2-sulfonyl chloride.
What is the SMILES notation for 1-(oxepan-4-yl)propane-2-sulfonyl chloride?
The canonical SMILES for 1-(oxepan-4-yl)propane-2-sulfonyl chloride is CC(CC1CCCOCC1)S(=O)(=O)Cl.
What is the InChIKey of 1-(oxepan-4-yl)propane-2-sulfonyl chloride?
The InChIKey is BPJRQQOECYRUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO3S/c1-8(14(10,11)12)7-9-3-2-5-13-6-4-9/h8-9H,2-7H2,1H3.
What are the key properties of 1-(oxepan-4-yl)propane-2-sulfonyl chloride?
1-(oxepan-4-yl)propane-2-sulfonyl chloride has a molecular weight of 240.75 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxepan-4-yl)propane-2-sulfonyl chloride is sourced from PubChem (CID 123821105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).