(2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene

C11H12ClFO2S — CID 12585995

IUPAC(2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene
SMILESCC1(CS(=O)(=O)c2ccccc2)CC1(F)Cl
InChIInChI=1S/C11H12ClFO2S/c1-10(7-11(10,12)13)8-16(14,15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyRWLQWWVOLDWAAN-UHFFFAOYSA-N
MW262.73 g/mol
LogP2.77
Rot. Bonds3

About (2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene

(2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene (PubChem CID 12585995) has the molecular formula C11H12ClFO2S and a molecular weight of 262.73 g/mol. Its IUPAC name is (2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene.

Molecular Properties

Compound Name(2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene
PubChem CID12585995
Molecular FormulaC11H12ClFO2S
Molecular Weight262.73 g/mol
Exact Mass262.02
IUPAC Name(2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene
SMILESCC1(CS(=O)(=O)c2ccccc2)CC1(F)Cl
InChIInChI=1S/C11H12ClFO2S/c1-10(7-11(10,12)13)8-16(14,15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyRWLQWWVOLDWAAN-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene 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 (2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene?
The IUPAC name of (2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene (CID 12585995) is (2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene.
What is the SMILES notation for (2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene?
The canonical SMILES for (2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene is CC1(CS(=O)(=O)c2ccccc2)CC1(F)Cl.
What is the InChIKey of (2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene?
The InChIKey is RWLQWWVOLDWAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2S/c1-10(7-11(10,12)13)8-16(14,15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of (2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene?
(2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene has a molecular weight of 262.73 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-fluoro-1-methylcyclopropyl)methylsulfonylbenzene is sourced from PubChem (CID 12585995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).