4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride

C9H6ClF2NO3S — CID 118799129

IUPAC4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride
SMILESCc1c(C#N)ccc(S(=O)(=O)Cl)c1OC(F)F
InChIInChI=1S/C9H6ClF2NO3S/c1-5-6(4-13)2-3-7(17(10,14)15)8(5)16-9(11)12/h2-3,9H,1H3
InChIKeyBRBNGVDGUBQFHH-UHFFFAOYSA-N
MW281.67 g/mol
LogP2.40
Rot. Bonds3

About 4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride

4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride (PubChem CID 118799129) has the molecular formula C9H6ClF2NO3S and a molecular weight of 281.67 g/mol. Its IUPAC name is 4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride
PubChem CID118799129
Molecular FormulaC9H6ClF2NO3S
Molecular Weight281.67 g/mol
Exact Mass280.97
IUPAC Name4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride
SMILESCc1c(C#N)ccc(S(=O)(=O)Cl)c1OC(F)F
InChIInChI=1S/C9H6ClF2NO3S/c1-5-6(4-13)2-3-7(17(10,14)15)8(5)16-9(11)12/h2-3,9H,1H3
InChIKeyBRBNGVDGUBQFHH-UHFFFAOYSA-N
XLogP2.40
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride (CID 118799129) is 4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride is Cc1c(C#N)ccc(S(=O)(=O)Cl)c1OC(F)F.
What is the InChIKey of 4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride?
The InChIKey is BRBNGVDGUBQFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO3S/c1-5-6(4-13)2-3-7(17(10,14)15)8(5)16-9(11)12/h2-3,9H,1H3.
What are the key properties of 4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride?
4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride has a molecular weight of 281.67 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(difluoromethoxy)-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 118799129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).