(5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate

C9H7ClN2O4S — CID 107663068

IUPAC(5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate
SMILESCc1ccc(C#N)cc1OC(=O)NS(=O)(=O)Cl
InChIInChI=1S/C9H7ClN2O4S/c1-6-2-3-7(5-11)4-8(6)16-9(13)12-17(10,14)15/h2-4H,1H3,(H,12,13)
InChIKeyQBTYEZYNZZMFJJ-UHFFFAOYSA-N
MW274.69 g/mol
LogP1.44
Rot. Bonds2

About (5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate

(5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate (PubChem CID 107663068) has the molecular formula C9H7ClN2O4S and a molecular weight of 274.69 g/mol. Its IUPAC name is (5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate.

Molecular Properties

Compound Name(5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate
PubChem CID107663068
Molecular FormulaC9H7ClN2O4S
Molecular Weight274.69 g/mol
Exact Mass273.98
IUPAC Name(5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate
SMILESCc1ccc(C#N)cc1OC(=O)NS(=O)(=O)Cl
InChIInChI=1S/C9H7ClN2O4S/c1-6-2-3-7(5-11)4-8(6)16-9(13)12-17(10,14)15/h2-4H,1H3,(H,12,13)
InChIKeyQBTYEZYNZZMFJJ-UHFFFAOYSA-N
XLogP1.44
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.69
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyano-2-fluorophenyl) N-chlorosulfonylcarbamate
CID 107669992
(5-chloro-2-methylphenyl) N-chlorosulfonylcarbamate
CID 116799170
(3-cyano-5-methoxyphenyl) N-chlorosulfonylcarbamate
CID 103568502
2-(5-cyano-2-methylphenoxy)-2,2-difluoroacetohydrazide
CID 107661575
N-(4-cyano-2-methoxyphenyl)sulfamoyl chloride
CID 18766652
3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
CID 107661811
2-(5-cyano-2-methylphenoxy)acetohydrazide
CID 107661565
4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
CID 107656653
3-aminooxy-4-methylbenzonitrile
CID 130500377
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate?
The IUPAC name of (5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate (CID 107663068) is (5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate.
What is the SMILES notation for (5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate?
The canonical SMILES for (5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate is Cc1ccc(C#N)cc1OC(=O)NS(=O)(=O)Cl.
What is the InChIKey of (5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate?
The InChIKey is QBTYEZYNZZMFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O4S/c1-6-2-3-7(5-11)4-8(6)16-9(13)12-17(10,14)15/h2-4H,1H3,(H,12,13).
What are the key properties of (5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate?
(5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate has a molecular weight of 274.69 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate is sourced from PubChem (CID 107663068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).