3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride

C9H5Cl2F2NO3S — CID 131383512

IUPAC3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1c(CCl)ccc(OC(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H5Cl2F2NO3S/c10-3-5-1-2-7(17-9(12)13)8(6(5)4-14)18(11,15)16/h1-2,9H,3H2
InChIKeyAHOHLIOQZSICEZ-UHFFFAOYSA-N
MW316.11 g/mol
LogP2.83
Rot. Bonds4

About 3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride

3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride (PubChem CID 131383512) has the molecular formula C9H5Cl2F2NO3S and a molecular weight of 316.11 g/mol. Its IUPAC name is 3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride
PubChem CID131383512
Molecular FormulaC9H5Cl2F2NO3S
Molecular Weight316.11 g/mol
Exact Mass314.93
IUPAC Name3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1c(CCl)ccc(OC(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H5Cl2F2NO3S/c10-3-5-1-2-7(17-9(12)13)8(6(5)4-14)18(11,15)16/h1-2,9H,3H2
InChIKeyAHOHLIOQZSICEZ-UHFFFAOYSA-N
XLogP2.83
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 52.83
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

3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride
CID 131523688
2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride
CID 131523717
3-cyano-2-(difluoromethoxy)-4-ethylbenzenesulfonyl chloride
CID 131302281
methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134634307
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride
CID 131508861
2,3-dichloro-1-(chloromethyl)-4-(difluoromethoxy)benzene
CID 118849305
2-cyano-6-fluoro-3-methoxybenzenesulfonyl chloride
CID 55279109
2-cyano-3-ethyl-6-methylbenzenesulfonyl chloride
CID 131371747
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride
CID 131509861
2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride
CID 131599578

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride (CID 131383512) is 3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride is N#Cc1c(CCl)ccc(OC(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride?
The InChIKey is AHOHLIOQZSICEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F2NO3S/c10-3-5-1-2-7(17-9(12)13)8(6(5)4-14)18(11,15)16/h1-2,9H,3H2.
What are the key properties of 3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride?
3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride has a molecular weight of 316.11 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 131383512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).