3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride

C8H4ClF2NO3S2 — CID 131264632

IUPAC3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)cc(S)c1OC(F)F
InChIInChI=1S/C8H4ClF2NO3S2/c9-17(13,14)5-1-4(3-12)7(6(16)2-5)15-8(10)11/h1-2,8,16H
InChIKeyYWEFKABBDJKORR-UHFFFAOYSA-N
MW299.71 g/mol
LogP2.38
Rot. Bonds3

About 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride

3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride (PubChem CID 131264632) has the molecular formula C8H4ClF2NO3S2 and a molecular weight of 299.71 g/mol. Its IUPAC name is 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride
PubChem CID131264632
Molecular FormulaC8H4ClF2NO3S2
Molecular Weight299.71 g/mol
Exact Mass298.93
IUPAC Name3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)cc(S)c1OC(F)F
InChIInChI=1S/C8H4ClF2NO3S2/c9-17(13,14)5-1-4(3-12)7(6(16)2-5)15-8(10)11/h1-2,8,16H
InChIKeyYWEFKABBDJKORR-UHFFFAOYSA-N
XLogP2.38
TPSA67.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 134640397
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride
CID 131508861
4-cyano-2-(difluoromethoxy)-5-fluorobenzenesulfonyl chloride
CID 131498740
4-chloro-5-cyano-2-(difluoromethoxy)benzenesulfonyl chloride
CID 118827927
2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride
CID 131509861
3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride
CID 131253709
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride
CID 131477144
4-cyano-3-fluorobenzenesulfonyl chloride
CID 55280880
5-cyano-2-(difluoromethoxy)-3-ethylbenzenesulfonyl chloride
CID 131269960
3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
CID 131497393
4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride
CID 131602734

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride?
The IUPAC name of 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride (CID 131264632) is 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride.
What is the SMILES notation for 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride?
The canonical SMILES for 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)cc(S)c1OC(F)F.
What is the InChIKey of 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride?
The InChIKey is YWEFKABBDJKORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO3S2/c9-17(13,14)5-1-4(3-12)7(6(16)2-5)15-8(10)11/h1-2,8,16H.
What are the key properties of 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride?
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride has a molecular weight of 299.71 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride is sourced from PubChem (CID 131264632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).