3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride

C8H7ClF2O4S2 — CID 112556121

IUPAC3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1C(F)F
InChIInChI=1S/C8H7ClF2O4S2/c1-16(12,13)7-3-2-5(17(9,14)15)4-6(7)8(10)11/h2-4,8H,1H3
InChIKeyTZOSBLBOPRVUJI-UHFFFAOYSA-N
MW304.72 g/mol
LogP1.96
Rot. Bonds3

About 3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride

3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride (PubChem CID 112556121) has the molecular formula C8H7ClF2O4S2 and a molecular weight of 304.72 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride
PubChem CID112556121
Molecular FormulaC8H7ClF2O4S2
Molecular Weight304.72 g/mol
Exact Mass303.94
IUPAC Name3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1C(F)F
InChIInChI=1S/C8H7ClF2O4S2/c1-16(12,13)7-3-2-5(17(9,14)15)4-6(7)8(10)11/h2-4,8H,1H3
InChIKeyTZOSBLBOPRVUJI-UHFFFAOYSA-N
XLogP1.96
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride?
The IUPAC name of 3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride (CID 112556121) is 3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride?
The canonical SMILES for 3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride is CS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride?
The InChIKey is TZOSBLBOPRVUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2O4S2/c1-16(12,13)7-3-2-5(17(9,14)15)4-6(7)8(10)11/h2-4,8H,1H3.
What are the key properties of 3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride?
3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride has a molecular weight of 304.72 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride is sourced from PubChem (CID 112556121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).