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

C9H5Cl2F2NO3S — CID 131383514

IUPAC2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(CCl)c(S(=O)(=O)Cl)c(OC(F)F)c1
InChIInChI=1S/C9H5Cl2F2NO3S/c10-3-6-1-5(4-14)2-7(17-9(12)13)8(6)18(11,15)16/h1-2,9H,3H2
InChIKeyTXSPQEDNFYUTDW-UHFFFAOYSA-N
MW316.11 g/mol
LogP2.83
Rot. Bonds4

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

2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride (PubChem CID 131383514) has the molecular formula C9H5Cl2F2NO3S and a molecular weight of 316.11 g/mol. Its IUPAC name is 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride
PubChem CID131383514
Molecular FormulaC9H5Cl2F2NO3S
Molecular Weight316.11 g/mol
Exact Mass314.93
IUPAC Name2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(CCl)c(S(=O)(=O)Cl)c(OC(F)F)c1
InChIInChI=1S/C9H5Cl2F2NO3S/c10-3-6-1-5(4-14)2-7(17-9(12)13)8(6)18(11,15)16/h1-2,9H,3H2
InChIKeyTXSPQEDNFYUTDW-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

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-(Aminomethyl)-2-cyano-6-(difluoromethoxy)benzene-1-sulfonyl chloride
CID 118817483
4-Cyano-2-difluoromethoxy-6-(trifluoromethyl)benzenesulfonyl chloride
CID 118821720
4-Cyano-2-ethyl-6-(trifluoromethoxy)benzenesulfonyl chloride
CID 118821975
4-Cyano-2-(difluoromethoxy)-6-fluorobenzene-1-sulfonyl chloride
CID 118822608
4-Cyano-2-difluoromethoxy-6-ethylbenzenesulfonyl chloride
CID 118827358
4-Cyano-2-(difluoromethyl)-6-(trifluoromethoxy)benzene-1-sulfonyl chloride
CID 118833483

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride (CID 131383514) is 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride is N#Cc1cc(CCl)c(S(=O)(=O)Cl)c(OC(F)F)c1.
What is the InChIKey of 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride?
The InChIKey is TXSPQEDNFYUTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F2NO3S/c10-3-6-1-5(4-14)2-7(17-9(12)13)8(6)18(11,15)16/h1-2,9H,3H2.
What are the key properties of 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride?
2-(chloromethyl)-4-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 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 131383514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).