3-chloro-4-methyl-5-sulfamoylbenzoyl chloride

C8H7Cl2NO3S — CID 21394744

IUPAC3-chloro-4-methyl-5-sulfamoylbenzoyl chloride
SMILESCc1c(Cl)cc(C(=O)Cl)cc1S(N)(=O)=O
InChIInChI=1S/C8H7Cl2NO3S/c1-4-6(9)2-5(8(10)12)3-7(4)15(11,13)14/h2-3H,1H3,(H2,11,13,14)
InChIKeyKXMDTAVLBDHXGY-UHFFFAOYSA-N
MW268.12 g/mol
LogP1.67
Rot. Bonds2

About 3-chloro-4-methyl-5-sulfamoylbenzoyl chloride

3-chloro-4-methyl-5-sulfamoylbenzoyl chloride (PubChem CID 21394744) has the molecular formula C8H7Cl2NO3S and a molecular weight of 268.12 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-sulfamoylbenzoyl chloride.

Molecular Properties

Compound Name3-chloro-4-methyl-5-sulfamoylbenzoyl chloride
PubChem CID21394744
Molecular FormulaC8H7Cl2NO3S
Molecular Weight268.12 g/mol
Exact Mass266.95
IUPAC Name3-chloro-4-methyl-5-sulfamoylbenzoyl chloride
SMILESCc1c(Cl)cc(C(=O)Cl)cc1S(N)(=O)=O
InChIInChI=1S/C8H7Cl2NO3S/c1-4-6(9)2-5(8(10)12)3-7(4)15(11,13)14/h2-3H,1H3,(H2,11,13,14)
InChIKeyKXMDTAVLBDHXGY-UHFFFAOYSA-N
XLogP1.67
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methyl-N-propyl-5-sulfamoylbenzamide
CID 65375338
3-chloro-N,4-dimethyl-N-propyl-5-sulfamoylbenzamide
CID 65387181
3-chloro-N-ethyl-4-methyl-N-propan-2-yl-5-sulfamoylbenzamide
CID 65388313
3-chloro-2-methyl-5-(morpholine-4-carbonyl)benzenesulfonamide
CID 65375991
5-amino-3-chloro-2-methylbenzenesulfonamide
CID 68873212
3-chloro-4-methyl-N-(3-methylpentan-2-yl)-5-sulfamoylbenzamide
CID 65388795
3-chloro-N-(3-methoxypropyl)-N,4-dimethyl-5-sulfamoylbenzamide
CID 65387897
3-chloro-5-fluoro-4-methylbenzoyl chloride
CID 130777927
oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate
CID 65379651
3-chloro-4-methyl-N-(oxolan-2-ylmethyl)-5-sulfamoylbenzamide
CID 65374560
3-chloro-5-(dimethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65370842
4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid
CID 174775873

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-sulfamoylbenzoyl chloride?
The IUPAC name of 3-chloro-4-methyl-5-sulfamoylbenzoyl chloride (CID 21394744) is 3-chloro-4-methyl-5-sulfamoylbenzoyl chloride.
What is the SMILES notation for 3-chloro-4-methyl-5-sulfamoylbenzoyl chloride?
The canonical SMILES for 3-chloro-4-methyl-5-sulfamoylbenzoyl chloride is Cc1c(Cl)cc(C(=O)Cl)cc1S(N)(=O)=O.
What is the InChIKey of 3-chloro-4-methyl-5-sulfamoylbenzoyl chloride?
The InChIKey is KXMDTAVLBDHXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO3S/c1-4-6(9)2-5(8(10)12)3-7(4)15(11,13)14/h2-3H,1H3,(H2,11,13,14).
What are the key properties of 3-chloro-4-methyl-5-sulfamoylbenzoyl chloride?
3-chloro-4-methyl-5-sulfamoylbenzoyl chloride has a molecular weight of 268.12 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-5-sulfamoylbenzoyl chloride is sourced from PubChem (CID 21394744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).