(2-amino-3-methylphenyl) 2-chlorobenzenesulfonate

C13H12ClNO3S — CID 21069391

IUPAC(2-amino-3-methylphenyl) 2-chlorobenzenesulfonate
SMILESCc1cccc(OS(=O)(=O)c2ccccc2Cl)c1N
InChIInChI=1S/C13H12ClNO3S/c1-9-5-4-7-11(13(9)15)18-19(16,17)12-8-3-2-6-10(12)14/h2-8H,15H2,1H3
InChIKeyMKRBVRIMUFLPCF-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.00
Rot. Bonds3

About (2-amino-3-methylphenyl) 2-chlorobenzenesulfonate

(2-amino-3-methylphenyl) 2-chlorobenzenesulfonate (PubChem CID 21069391) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is (2-amino-3-methylphenyl) 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2-amino-3-methylphenyl) 2-chlorobenzenesulfonate
PubChem CID21069391
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name(2-amino-3-methylphenyl) 2-chlorobenzenesulfonate
SMILESCc1cccc(OS(=O)(=O)c2ccccc2Cl)c1N
InChIInChI=1S/C13H12ClNO3S/c1-9-5-4-7-11(13(9)15)18-19(16,17)12-8-3-2-6-10(12)14/h2-8H,15H2,1H3
InChIKeyMKRBVRIMUFLPCF-UHFFFAOYSA-N
XLogP3.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl) 2-chlorobenzenesulfonate
CID 26946769
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473
(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35290322
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate
CID 26948972
(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
CID 91228094
4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid
CID 45413640
(2-methylphenyl) 2,5-diaminobenzenesulfonate
CID 148945769
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065
(3-propan-2-ylphenyl) 2-chlorobenzenesulfonate
CID 26946831
(2,6-dimethylphenyl) 2-fluorobenzenesulfonate
CID 78786953
2-chloro-N-(diethoxymethylidene)benzenesulfonamide
CID 54105451

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methylphenyl) 2-chlorobenzenesulfonate?
The IUPAC name of (2-amino-3-methylphenyl) 2-chlorobenzenesulfonate (CID 21069391) is (2-amino-3-methylphenyl) 2-chlorobenzenesulfonate.
What is the SMILES notation for (2-amino-3-methylphenyl) 2-chlorobenzenesulfonate?
The canonical SMILES for (2-amino-3-methylphenyl) 2-chlorobenzenesulfonate is Cc1cccc(OS(=O)(=O)c2ccccc2Cl)c1N.
What is the InChIKey of (2-amino-3-methylphenyl) 2-chlorobenzenesulfonate?
The InChIKey is MKRBVRIMUFLPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-9-5-4-7-11(13(9)15)18-19(16,17)12-8-3-2-6-10(12)14/h2-8H,15H2,1H3.
What are the key properties of (2-amino-3-methylphenyl) 2-chlorobenzenesulfonate?
(2-amino-3-methylphenyl) 2-chlorobenzenesulfonate has a molecular weight of 297.76 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methylphenyl) 2-chlorobenzenesulfonate is sourced from PubChem (CID 21069391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).