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

C9H5ClF3NO3S2 — CID 118827909

IUPAC4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESCOc1c(S(=O)(=O)Cl)ccc(C#N)c1SC(F)(F)F
InChIInChI=1S/C9H5ClF3NO3S2/c1-17-7-6(19(10,15)16)3-2-5(4-14)8(7)18-9(11,12)13/h2-3H,1H3
InChIKeyMLBWOWMBBXIAFW-UHFFFAOYSA-N
MW331.72 g/mol
LogP3.11
Rot. Bonds3

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

4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride (PubChem CID 118827909) has the molecular formula C9H5ClF3NO3S2 and a molecular weight of 331.72 g/mol. Its IUPAC name is 4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
PubChem CID118827909
Molecular FormulaC9H5ClF3NO3S2
Molecular Weight331.72 g/mol
Exact Mass330.94
IUPAC Name4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESCOc1c(S(=O)(=O)Cl)ccc(C#N)c1SC(F)(F)F
InChIInChI=1S/C9H5ClF3NO3S2/c1-17-7-6(19(10,15)16)3-2-5(4-14)8(7)18-9(11,12)13/h2-3H,1H3
InChIKeyMLBWOWMBBXIAFW-UHFFFAOYSA-N
XLogP3.11
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131373017
2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134618543
4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride
CID 118850184
4-cyano-3-fluoro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118844619
4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118850922
6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 172969856
4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118839290
4-cyano-3-fluoro-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118839285
4-cyano-2-fluoro-3-(trifluoromethyl)benzenesulfonyl chloride
CID 118816589
4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 118849874
4-cyano-2-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118810474
methyl 3-cyano-2-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134647966

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride (CID 118827909) is 4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride is COc1c(S(=O)(=O)Cl)ccc(C#N)c1SC(F)(F)F.
What is the InChIKey of 4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The InChIKey is MLBWOWMBBXIAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO3S2/c1-17-7-6(19(10,15)16)3-2-5(4-14)8(7)18-9(11,12)13/h2-3H,1H3.
What are the key properties of 4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride has a molecular weight of 331.72 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride is sourced from PubChem (CID 118827909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).