3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride

C10H8ClF2NO2S — CID 131468267

IUPAC3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride
SMILESCCc1c(C#N)cc(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H8ClF2NO2S/c1-2-8-7(5-14)3-6(10(12)13)4-9(8)17(11,15)16/h3-4,10H,2H2,1H3
InChIKeyHBNIWZKMHYSMDJ-UHFFFAOYSA-N
MW279.69 g/mol
LogP2.99
Rot. Bonds3

About 3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride

3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride (PubChem CID 131468267) has the molecular formula C10H8ClF2NO2S and a molecular weight of 279.69 g/mol. Its IUPAC name is 3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride
PubChem CID131468267
Molecular FormulaC10H8ClF2NO2S
Molecular Weight279.69 g/mol
Exact Mass278.99
IUPAC Name3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride
SMILESCCc1c(C#N)cc(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H8ClF2NO2S/c1-2-8-7(5-14)3-6(10(12)13)4-9(8)17(11,15)16/h3-4,10H,2H2,1H3
InChIKeyHBNIWZKMHYSMDJ-UHFFFAOYSA-N
XLogP2.99
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyano-4-(difluoromethyl)-2-ethylbenzenesulfonyl chloride
CID 131468276
4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 118822348
2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride
CID 131485077
4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride
CID 131601699
2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride
CID 131489136
4-cyano-5-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631575
5-cyano-2-(difluoromethoxy)-3-ethylbenzenesulfonyl chloride
CID 131269960
5-cyano-6-(difluoromethyl)-2-methoxypyridine-3-sulfonyl chloride
CID 131459192
4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
CID 118822210
3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride
CID 131328876
6-cyano-2-ethyl-3-methylbenzenesulfonyl chloride
CID 131392401
6-(difluoromethyl)-1,3-benzodioxole-4-sulfonyl chloride
CID 84712749

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride?
The IUPAC name of 3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride (CID 131468267) is 3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride.
What is the SMILES notation for 3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride?
The canonical SMILES for 3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride is CCc1c(C#N)cc(C(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride?
The InChIKey is HBNIWZKMHYSMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2NO2S/c1-2-8-7(5-14)3-6(10(12)13)4-9(8)17(11,15)16/h3-4,10H,2H2,1H3.
What are the key properties of 3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride?
3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride has a molecular weight of 279.69 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride is sourced from PubChem (CID 131468267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).