methyl 4-chlorosulfonyl-2-cyanobenzoate

C9H6ClNO4S — CID 86630783

IUPACmethyl 4-chlorosulfonyl-2-cyanobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cl)cc1C#N
InChIInChI=1S/C9H6ClNO4S/c1-15-9(12)8-3-2-7(16(10,13)14)4-6(8)5-11/h2-4H,1H3
InChIKeyXWPXITDRIDXCSC-UHFFFAOYSA-N
MW259.67 g/mol
LogP1.27
Rot. Bonds2

About methyl 4-chlorosulfonyl-2-cyanobenzoate

methyl 4-chlorosulfonyl-2-cyanobenzoate (PubChem CID 86630783) has the molecular formula C9H6ClNO4S and a molecular weight of 259.67 g/mol. Its IUPAC name is methyl 4-chlorosulfonyl-2-cyanobenzoate.

Molecular Properties

Compound Namemethyl 4-chlorosulfonyl-2-cyanobenzoate
PubChem CID86630783
Molecular FormulaC9H6ClNO4S
Molecular Weight259.67 g/mol
Exact Mass258.97
IUPAC Namemethyl 4-chlorosulfonyl-2-cyanobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cl)cc1C#N
InChIInChI=1S/C9H6ClNO4S/c1-15-9(12)8-3-2-7(16(10,13)14)4-6(8)5-11/h2-4H,1H3
InChIKeyXWPXITDRIDXCSC-UHFFFAOYSA-N
XLogP1.27
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.67
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 4-chlorosulfonyl-2-formylbenzoate
CID 145116648
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
methyl 2-cyano-4-(dimethylamino)benzoate
CID 66909106
methyl 2-chloro-4-cyano-3-formylbenzoate
CID 131450638
methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate
CID 86075086
methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate
CID 22101383
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
methyl 4-chloro-2-cyano-5-hydroxybenzoate
CID 130778065
methyl 2-chloro-4-cyano-3-methylbenzoate
CID 130064485
methyl 2-chloro-5-cyanobenzoate
CID 16659388

Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorosulfonyl-2-cyanobenzoate?
The IUPAC name of methyl 4-chlorosulfonyl-2-cyanobenzoate (CID 86630783) is methyl 4-chlorosulfonyl-2-cyanobenzoate.
What is the SMILES notation for methyl 4-chlorosulfonyl-2-cyanobenzoate?
The canonical SMILES for methyl 4-chlorosulfonyl-2-cyanobenzoate is COC(=O)c1ccc(S(=O)(=O)Cl)cc1C#N.
What is the InChIKey of methyl 4-chlorosulfonyl-2-cyanobenzoate?
The InChIKey is XWPXITDRIDXCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4S/c1-15-9(12)8-3-2-7(16(10,13)14)4-6(8)5-11/h2-4H,1H3.
What are the key properties of methyl 4-chlorosulfonyl-2-cyanobenzoate?
methyl 4-chlorosulfonyl-2-cyanobenzoate has a molecular weight of 259.67 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorosulfonyl-2-cyanobenzoate is sourced from PubChem (CID 86630783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).