2-(benzenesulfonyl)-2-chlorocyclooctan-1-one

C14H17ClO3S — CID 15647902

IUPAC2-(benzenesulfonyl)-2-chlorocyclooctan-1-one
SMILESO=C1CCCCCCC1(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17ClO3S/c15-14(11-7-2-1-6-10-13(14)16)19(17,18)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyBVZFHPDVXWJDDY-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.32
Rot. Bonds2

About 2-(benzenesulfonyl)-2-chlorocyclooctan-1-one

2-(benzenesulfonyl)-2-chlorocyclooctan-1-one (PubChem CID 15647902) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-chlorocyclooctan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-chlorocyclooctan-1-one
PubChem CID15647902
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Name2-(benzenesulfonyl)-2-chlorocyclooctan-1-one
SMILESO=C1CCCCCCC1(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17ClO3S/c15-14(11-7-2-1-6-10-13(14)16)19(17,18)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyBVZFHPDVXWJDDY-UHFFFAOYSA-N
XLogP3.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.32
H-Bond Donors ≤ 50
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 2-(benzenesulfonyl)-2-chlorocyclooctan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-2-chlorocyclooctan-1-one (CID 15647902) is 2-(benzenesulfonyl)-2-chlorocyclooctan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-2-chlorocyclooctan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-2-chlorocyclooctan-1-one is O=C1CCCCCCC1(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-chlorocyclooctan-1-one?
The InChIKey is BVZFHPDVXWJDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c15-14(11-7-2-1-6-10-13(14)16)19(17,18)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2.
What are the key properties of 2-(benzenesulfonyl)-2-chlorocyclooctan-1-one?
2-(benzenesulfonyl)-2-chlorocyclooctan-1-one has a molecular weight of 300.81 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-chlorocyclooctan-1-one is sourced from PubChem (CID 15647902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).