(4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate

C9H9Cl2NO4S — CID 116799118

IUPAC(4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate
SMILESCc1cc(OC(=O)NS(=O)(=O)Cl)cc(C)c1Cl
InChIInChI=1S/C9H9Cl2NO4S/c1-5-3-7(4-6(2)8(5)10)16-9(13)12-17(11,14)15/h3-4H,1-2H3,(H,12,13)
InChIKeyPNKFHNBQJYPILM-UHFFFAOYSA-N
MW298.15 g/mol
LogP2.53
Rot. Bonds2

About (4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate

(4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate (PubChem CID 116799118) has the molecular formula C9H9Cl2NO4S and a molecular weight of 298.15 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate
PubChem CID116799118
Molecular FormulaC9H9Cl2NO4S
Molecular Weight298.15 g/mol
Exact Mass296.96
IUPAC Name(4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate
SMILESCc1cc(OC(=O)NS(=O)(=O)Cl)cc(C)c1Cl
InChIInChI=1S/C9H9Cl2NO4S/c1-5-3-7(4-6(2)8(5)10)16-9(13)12-17(11,14)15/h3-4H,1-2H3,(H,12,13)
InChIKeyPNKFHNBQJYPILM-UHFFFAOYSA-N
XLogP2.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-methylphenyl) N-chlorosulfonylcarbamate
CID 116799170
3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid
CID 82306170
(3-cyano-5-methoxyphenyl) N-chlorosulfonylcarbamate
CID 103568502
(4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate
CID 19170504
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
(5-cyano-2-methylphenyl) N-chlorosulfonylcarbamate
CID 107663068
(2-fluoro-5-methylphenyl) N-chlorosulfonylcarbamate
CID 116799167
(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867
(4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate
CID 19166017
(2,4,6-tribromophenyl) N-chlorosulfonylcarbamate
CID 116799018
(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
CID 54792702
2-(4-chloro-3,5-dimethylphenoxy)-2-methylpropanoyl chloride
CID 46779617

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate (CID 116799118) is (4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate is Cc1cc(OC(=O)NS(=O)(=O)Cl)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate?
The InChIKey is PNKFHNBQJYPILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO4S/c1-5-3-7(4-6(2)8(5)10)16-9(13)12-17(11,14)15/h3-4H,1-2H3,(H,12,13).
What are the key properties of (4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate?
(4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate has a molecular weight of 298.15 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate is sourced from PubChem (CID 116799118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).