4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride

C10H7ClF3NO3S — CID 118821975

IUPAC4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCCc1cc(C#N)cc(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C10H7ClF3NO3S/c1-2-7-3-6(5-15)4-8(18-10(12,13)14)9(7)19(11,16)17/h3-4H,2H2,1H3
InChIKeyKBFHQHSRYPVRSG-UHFFFAOYSA-N
MW313.68 g/mol
LogP2.95
Rot. Bonds3

About 4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride

4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 118821975) has the molecular formula C10H7ClF3NO3S and a molecular weight of 313.68 g/mol. Its IUPAC name is 4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID118821975
Molecular FormulaC10H7ClF3NO3S
Molecular Weight313.68 g/mol
Exact Mass312.98
IUPAC Name4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCCc1cc(C#N)cc(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C10H7ClF3NO3S/c1-2-7-3-6(5-15)4-8(18-10(12,13)14)9(7)19(11,16)17/h3-4H,2H2,1H3
InChIKeyKBFHQHSRYPVRSG-UHFFFAOYSA-N
XLogP2.95
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.68
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride (CID 118821975) is 4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride is CCc1cc(C#N)cc(OC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is KBFHQHSRYPVRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO3S/c1-2-7-3-6(5-15)4-8(18-10(12,13)14)9(7)19(11,16)17/h3-4H,2H2,1H3.
What are the key properties of 4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride?
4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 313.68 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 118821975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).