2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride

C9H5ClF3NO3S — CID 131530307

IUPAC2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCc1cc(C#N)c(S(=O)(=O)Cl)cc1OC(F)(F)F
InChIInChI=1S/C9H5ClF3NO3S/c1-5-2-6(4-14)8(18(10,15)16)3-7(5)17-9(11,12)13/h2-3H,1H3
InChIKeyHXNRZBMDGFSNLF-UHFFFAOYSA-N
MW299.66 g/mol
LogP2.69
Rot. Bonds2

About 2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride

2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 131530307) has the molecular formula C9H5ClF3NO3S and a molecular weight of 299.66 g/mol. Its IUPAC name is 2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID131530307
Molecular FormulaC9H5ClF3NO3S
Molecular Weight299.66 g/mol
Exact Mass298.96
IUPAC Name2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCc1cc(C#N)c(S(=O)(=O)Cl)cc1OC(F)(F)F
InChIInChI=1S/C9H5ClF3NO3S/c1-5-2-6(4-14)8(18(10,15)16)3-7(5)17-9(11,12)13/h2-3H,1H3
InChIKeyHXNRZBMDGFSNLF-UHFFFAOYSA-N
XLogP2.69
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.66
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118839290
4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502
4-cyano-2-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118810474
4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118817469
4-cyano-3-fluoro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118844619
2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride
CID 131485077
2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride
CID 131398746
4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 118849874
2-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130960866
2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743465
2-bromo-3-cyano-5-methylbenzenesulfonyl chloride
CID 130951262
4-bromo-2-cyano-5-hydroxybenzenesulfonyl chloride
CID 118845241

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride (CID 131530307) is 2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride is Cc1cc(C#N)c(S(=O)(=O)Cl)cc1OC(F)(F)F.
What is the InChIKey of 2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is HXNRZBMDGFSNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO3S/c1-5-2-6(4-14)8(18(10,15)16)3-7(5)17-9(11,12)13/h2-3H,1H3.
What are the key properties of 2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride?
2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 299.66 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 131530307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).