4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene

C14H11ClF2O2S — CID 61086005

IUPAC4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene
SMILESCS(=O)(=O)c1ccc(C(Cl)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C14H11ClF2O2S/c1-20(18,19)11-5-2-9(3-6-11)14(15)10-4-7-12(16)13(17)8-10/h2-8,14H,1H3
InChIKeyJYUYYXUAJGSCST-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.70
Rot. Bonds3

About 4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene

4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene (PubChem CID 61086005) has the molecular formula C14H11ClF2O2S and a molecular weight of 316.76 g/mol. Its IUPAC name is 4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene
PubChem CID61086005
Molecular FormulaC14H11ClF2O2S
Molecular Weight316.76 g/mol
Exact Mass316.01
IUPAC Name4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene
SMILESCS(=O)(=O)c1ccc(C(Cl)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C14H11ClF2O2S/c1-20(18,19)11-5-2-9(3-6-11)14(15)10-4-7-12(16)13(17)8-10/h2-8,14H,1H3
InChIKeyJYUYYXUAJGSCST-UHFFFAOYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene with MolForge

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

Launch Full Analysis

Related Compounds

4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747561
2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene
CID 61084333
4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 63431448
1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429317
(4-fluoro-3-methylphenyl)-(4-methylsulfonylphenyl)methanol
CID 79746730
1,3-dichloro-5-[chloro-(3,4-difluorophenyl)methyl]benzene
CID 63431317
2-bromo-4-[chloro-(3,4-difluorophenyl)methyl]-1-fluorobenzene
CID 79747375
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-methylsulfonylbenzamide
CID 55652815
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene?
The IUPAC name of 4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene (CID 61086005) is 4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene is CS(=O)(=O)c1ccc(C(Cl)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene?
The InChIKey is JYUYYXUAJGSCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2O2S/c1-20(18,19)11-5-2-9(3-6-11)14(15)10-4-7-12(16)13(17)8-10/h2-8,14H,1H3.
What are the key properties of 4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene?
4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene has a molecular weight of 316.76 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene is sourced from PubChem (CID 61086005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).