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

C9H5ClF3NO4S — CID 118839290

IUPAC4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCOc1cc(S(=O)(=O)Cl)c(OC(F)(F)F)cc1C#N
InChIInChI=1S/C9H5ClF3NO4S/c1-17-6-3-8(19(10,15)16)7(2-5(6)4-14)18-9(11,12)13/h2-3H,1H3
InChIKeyASZTZJKSELMQLG-UHFFFAOYSA-N
MW315.66 g/mol
LogP2.39
Rot. Bonds3

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

4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 118839290) has the molecular formula C9H5ClF3NO4S and a molecular weight of 315.66 g/mol. Its IUPAC name is 4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID118839290
Molecular FormulaC9H5ClF3NO4S
Molecular Weight315.66 g/mol
Exact Mass314.96
IUPAC Name4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCOc1cc(S(=O)(=O)Cl)c(OC(F)(F)F)cc1C#N
InChIInChI=1S/C9H5ClF3NO4S/c1-17-6-3-8(19(10,15)16)7(2-5(6)4-14)18-9(11,12)13/h2-3H,1H3
InChIKeyASZTZJKSELMQLG-UHFFFAOYSA-N
XLogP2.39
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.66
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 131530307
4-cyano-2-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118810474
4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118817469
4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride
CID 118828012
4-cyano-3-fluoro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118844619
5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride
CID 158801953
4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
CID 118845593
4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride
CID 131393794
6-iodo-5-methoxy-2-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 131333881
4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 118849874
5-(2-fluoropropan-2-yl)-2-methoxybenzenesulfonyl chloride
CID 84711706
4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118827909

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride (CID 118839290) is 4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride is COc1cc(S(=O)(=O)Cl)c(OC(F)(F)F)cc1C#N.
What is the InChIKey of 4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is ASZTZJKSELMQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO4S/c1-17-6-3-8(19(10,15)16)7(2-5(6)4-14)18-9(11,12)13/h2-3H,1H3.
What are the key properties of 4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride?
4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 315.66 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 118839290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).