(2-chloro-5-sulfamoylphenyl) benzoate

C13H10ClNO4S — CID 174732277

IUPAC(2-chloro-5-sulfamoylphenyl) benzoate
SMILESNS(=O)(=O)c1ccc(Cl)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C13H10ClNO4S/c14-11-7-6-10(20(15,17)18)8-12(11)19-13(16)9-4-2-1-3-5-9/h1-8H,(H2,15,17,18)
InChIKeyREHNDYMXDMHQAO-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.21
Rot. Bonds3

About (2-chloro-5-sulfamoylphenyl) benzoate

(2-chloro-5-sulfamoylphenyl) benzoate (PubChem CID 174732277) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is (2-chloro-5-sulfamoylphenyl) benzoate.

Molecular Properties

Compound Name(2-chloro-5-sulfamoylphenyl) benzoate
PubChem CID174732277
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name(2-chloro-5-sulfamoylphenyl) benzoate
SMILESNS(=O)(=O)c1ccc(Cl)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C13H10ClNO4S/c14-11-7-6-10(20(15,17)18)8-12(11)19-13(16)9-4-2-1-3-5-9/h1-8H,(H2,15,17,18)
InChIKeyREHNDYMXDMHQAO-UHFFFAOYSA-N
XLogP2.21
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
(2-oxo-1,2-diphenylethyl) 2-chloro-5-sulfamoylbenzoate
CID 42985828
sodium;2-chloro-5-sulfamoylbenzoic acid;hydride
CID 174663116
(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate
CID 18081225
(5-amino-2-hydroxyphenyl) benzoate
CID 12648522
sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate
CID 102014859
4-benzoylbenzenesulfonamide
CID 70209200
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
phenyl benzoate;sulfuryl dichloride
CID 162241119
3-[(2-chloro-5-sulfamoylbenzoyl)amino]benzoic acid
CID 1144108
(2-methylphenyl)methyl 2-chloro-5-sulfamoylbenzoate
CID 7994023
3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91727051

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-sulfamoylphenyl) benzoate?
The IUPAC name of (2-chloro-5-sulfamoylphenyl) benzoate (CID 174732277) is (2-chloro-5-sulfamoylphenyl) benzoate.
What is the SMILES notation for (2-chloro-5-sulfamoylphenyl) benzoate?
The canonical SMILES for (2-chloro-5-sulfamoylphenyl) benzoate is NS(=O)(=O)c1ccc(Cl)c(OC(=O)c2ccccc2)c1.
What is the InChIKey of (2-chloro-5-sulfamoylphenyl) benzoate?
The InChIKey is REHNDYMXDMHQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c14-11-7-6-10(20(15,17)18)8-12(11)19-13(16)9-4-2-1-3-5-9/h1-8H,(H2,15,17,18).
What are the key properties of (2-chloro-5-sulfamoylphenyl) benzoate?
(2-chloro-5-sulfamoylphenyl) benzoate has a molecular weight of 311.75 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-sulfamoylphenyl) benzoate is sourced from PubChem (CID 174732277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).