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

C9H4Cl2F3NO3S — CID 134628048

IUPAC4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(CCl)cc(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H4Cl2F3NO3S/c10-3-5-1-6(4-15)8(19(11,16)17)7(2-5)18-9(12,13)14/h1-2H,3H2
InChIKeyIRNLQVBHMCGBLT-UHFFFAOYSA-N
MW334.10 g/mol
LogP3.12
Rot. Bonds3

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

4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 134628048) has the molecular formula C9H4Cl2F3NO3S and a molecular weight of 334.10 g/mol. Its IUPAC name is 4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID134628048
Molecular FormulaC9H4Cl2F3NO3S
Molecular Weight334.10 g/mol
Exact Mass332.92
IUPAC Name4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(CCl)cc(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H4Cl2F3NO3S/c10-3-5-1-6(4-15)8(19(11,16)17)7(2-5)18-9(12,13)14/h1-2H,3H2
InChIKeyIRNLQVBHMCGBLT-UHFFFAOYSA-N
XLogP3.12
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.10
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Cyano-2-trifluoromethoxy-benzenesulfonamide
CID 68577425
4-Cyano-2-(trifluoromethoxy)benzene-1-sulfonyl chloride
CID 87197059
2-Methoxy-4,6-bis(trifluoromethyl)benzenesulfonyl chloride
CID 86811462
4-Cyano-2-fluoro-6-methoxybenzenesulfonyl chloride
CID 118805046
4-Cyano-2-(difluoromethoxy)-6-iodobenzene-1-sulfonyl chloride
CID 118805260
4-Cyano-2-(difluoromethoxy)-5-iodobenzene-1-sulfonyl chloride
CID 118811313
4-Cyano-2-trifluoromethoxy-6-(trifluoromethyl)benzenesulfonyl chloride
CID 118816407
4-Cyano-2-difluoromethoxy-6-(trifluoromethyl)benzenesulfonyl chloride
CID 118821720
4-Cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride
CID 118821975
4-Cyano-3-mercapto-2-(trifluoromethoxy)benzene-1-sulfonyl chloride
CID 118822288
4-Cyano-2-(difluoromethoxy)-6-fluorobenzene-1-sulfonyl chloride
CID 118822608
4-Cyano-2-difluoromethoxy-6-ethylbenzenesulfonyl chloride
CID 118827358

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride (CID 134628048) is 4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride is N#Cc1cc(CCl)cc(OC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is IRNLQVBHMCGBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F3NO3S/c10-3-5-1-6(4-15)8(19(11,16)17)7(2-5)18-9(12,13)14/h1-2H,3H2.
What are the key properties of 4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride?
4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 334.10 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 134628048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).