(7-chloro-1,1-difluoroheptyl)sulfonylbenzene

C13H17ClF2O2S — CID 163297693

IUPAC(7-chloro-1,1-difluoroheptyl)sulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(F)(F)CCCCCCCl
InChIInChI=1S/C13H17ClF2O2S/c14-11-7-2-1-6-10-13(15,16)19(17,18)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyWULYRPRXKSIQBE-UHFFFAOYSA-N
MW310.79 g/mol
LogP4.24
Rot. Bonds8

About (7-chloro-1,1-difluoroheptyl)sulfonylbenzene

(7-chloro-1,1-difluoroheptyl)sulfonylbenzene (PubChem CID 163297693) has the molecular formula C13H17ClF2O2S and a molecular weight of 310.79 g/mol. Its IUPAC name is (7-chloro-1,1-difluoroheptyl)sulfonylbenzene.

Molecular Properties

Compound Name(7-chloro-1,1-difluoroheptyl)sulfonylbenzene
PubChem CID163297693
Molecular FormulaC13H17ClF2O2S
Molecular Weight310.79 g/mol
Exact Mass310.06
IUPAC Name(7-chloro-1,1-difluoroheptyl)sulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(F)(F)CCCCCCCl
InChIInChI=1S/C13H17ClF2O2S/c14-11-7-2-1-6-10-13(15,16)19(17,18)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyWULYRPRXKSIQBE-UHFFFAOYSA-N
XLogP4.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7-chloro-1,1-difluoroheptyl)sulfonylbenzene 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 (7-chloro-1,1-difluoroheptyl)sulfonylbenzene?
The IUPAC name of (7-chloro-1,1-difluoroheptyl)sulfonylbenzene (CID 163297693) is (7-chloro-1,1-difluoroheptyl)sulfonylbenzene.
What is the SMILES notation for (7-chloro-1,1-difluoroheptyl)sulfonylbenzene?
The canonical SMILES for (7-chloro-1,1-difluoroheptyl)sulfonylbenzene is O=S(=O)(c1ccccc1)C(F)(F)CCCCCCCl.
What is the InChIKey of (7-chloro-1,1-difluoroheptyl)sulfonylbenzene?
The InChIKey is WULYRPRXKSIQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2O2S/c14-11-7-2-1-6-10-13(15,16)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 (7-chloro-1,1-difluoroheptyl)sulfonylbenzene?
(7-chloro-1,1-difluoroheptyl)sulfonylbenzene has a molecular weight of 310.79 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,1-difluoroheptyl)sulfonylbenzene is sourced from PubChem (CID 163297693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).