4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride

C9H5ClF3NO2S2 — CID 131373017

IUPAC4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)ccc(C#N)c1SC(F)(F)F
InChIInChI=1S/C9H5ClF3NO2S2/c1-5-7(18(10,15)16)3-2-6(4-14)8(5)17-9(11,12)13/h2-3H,1H3
InChIKeyBKXXNAPIEYLKKE-UHFFFAOYSA-N
MW315.73 g/mol
LogP3.41
Rot. Bonds2

About 4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride

4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride (PubChem CID 131373017) has the molecular formula C9H5ClF3NO2S2 and a molecular weight of 315.73 g/mol. Its IUPAC name is 4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
PubChem CID131373017
Molecular FormulaC9H5ClF3NO2S2
Molecular Weight315.73 g/mol
Exact Mass314.94
IUPAC Name4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)ccc(C#N)c1SC(F)(F)F
InChIInChI=1S/C9H5ClF3NO2S2/c1-5-7(18(10,15)16)3-2-6(4-14)8(5)17-9(11,12)13/h2-3H,1H3
InChIKeyBKXXNAPIEYLKKE-UHFFFAOYSA-N
XLogP3.41
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118827909
2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134618543
4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118850922
3-bromo-4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
CID 131414611
2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride
CID 131414583
3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131616679
4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131629561
2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131624590
6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 172969856
4-cyano-3-fluoro-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118839285
4-cyano-2-fluoro-3-(trifluoromethyl)benzenesulfonyl chloride
CID 118816589
4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride
CID 118850184

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride (CID 131373017) is 4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride is Cc1c(S(=O)(=O)Cl)ccc(C#N)c1SC(F)(F)F.
What is the InChIKey of 4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The InChIKey is BKXXNAPIEYLKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO2S2/c1-5-7(18(10,15)16)3-2-6(4-14)8(5)17-9(11,12)13/h2-3H,1H3.
What are the key properties of 4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride has a molecular weight of 315.73 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride is sourced from PubChem (CID 131373017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).