3-chloro-1,2-difluoro-4-methylsulfonylbenzene

C7H5ClF2O2S — CID 140551108

IUPAC3-chloro-1,2-difluoro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(F)c(F)c1Cl
InChIInChI=1S/C7H5ClF2O2S/c1-13(11,12)5-3-2-4(9)7(10)6(5)8/h2-3H,1H3
InChIKeyDGKSURADRCGEJT-UHFFFAOYSA-N
MW226.63 g/mol
LogP2.02
Rot. Bonds1

About 3-chloro-1,2-difluoro-4-methylsulfonylbenzene

3-chloro-1,2-difluoro-4-methylsulfonylbenzene (PubChem CID 140551108) has the molecular formula C7H5ClF2O2S and a molecular weight of 226.63 g/mol. Its IUPAC name is 3-chloro-1,2-difluoro-4-methylsulfonylbenzene.

Molecular Properties

Compound Name3-chloro-1,2-difluoro-4-methylsulfonylbenzene
PubChem CID140551108
Molecular FormulaC7H5ClF2O2S
Molecular Weight226.63 g/mol
Exact Mass225.97
IUPAC Name3-chloro-1,2-difluoro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(F)c(F)c1Cl
InChIInChI=1S/C7H5ClF2O2S/c1-13(11,12)5-3-2-4(9)7(10)6(5)8/h2-3H,1H3
InChIKeyDGKSURADRCGEJT-UHFFFAOYSA-N
XLogP2.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.63
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,2-difluoro-4-methylsulfonylbenzene?
The IUPAC name of 3-chloro-1,2-difluoro-4-methylsulfonylbenzene (CID 140551108) is 3-chloro-1,2-difluoro-4-methylsulfonylbenzene.
What is the SMILES notation for 3-chloro-1,2-difluoro-4-methylsulfonylbenzene?
The canonical SMILES for 3-chloro-1,2-difluoro-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(F)c(F)c1Cl.
What is the InChIKey of 3-chloro-1,2-difluoro-4-methylsulfonylbenzene?
The InChIKey is DGKSURADRCGEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF2O2S/c1-13(11,12)5-3-2-4(9)7(10)6(5)8/h2-3H,1H3.
What are the key properties of 3-chloro-1,2-difluoro-4-methylsulfonylbenzene?
3-chloro-1,2-difluoro-4-methylsulfonylbenzene has a molecular weight of 226.63 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2-difluoro-4-methylsulfonylbenzene is sourced from PubChem (CID 140551108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).