(3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate

C13H13ClN2O3S — CID 21493537

IUPAC(3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate
SMILESCc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(N)c(N)c1
InChIInChI=1S/C13H13ClN2O3S/c1-8-2-3-9(14)6-13(8)20(17,18)19-10-4-5-11(15)12(16)7-10/h2-7H,15-16H2,1H3
InChIKeyVLVTUHQZVPTAGC-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.58
Rot. Bonds3

About (3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate

(3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate (PubChem CID 21493537) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is (3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate
PubChem CID21493537
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name(3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate
SMILESCc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(N)c(N)c1
InChIInChI=1S/C13H13ClN2O3S/c1-8-2-3-9(14)6-13(8)20(17,18)19-10-4-5-11(15)12(16)7-10/h2-7H,15-16H2,1H3
InChIKeyVLVTUHQZVPTAGC-UHFFFAOYSA-N
XLogP2.58
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate
CID 21493519
methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate
CID 34033429
(4-chlorophenyl) 3,4-diaminobenzenesulfonate
CID 23347917
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
CID 15585522
(2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate
CID 34031546
chloro 5-amino-2-methylbenzenesulfonate
CID 151192260
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
(3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate
CID 39794864
(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347914
5-(4-chlorophenoxy)-2-methylaniline
CID 91301479
(3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate
CID 11045855
N-(5-amino-2-fluorophenyl)-5-chloro-2-methylbenzenesulfonamide
CID 43604944

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate?
The IUPAC name of (3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate (CID 21493537) is (3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate.
What is the SMILES notation for (3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate?
The canonical SMILES for (3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate is Cc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(N)c(N)c1.
What is the InChIKey of (3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate?
The InChIKey is VLVTUHQZVPTAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-8-2-3-9(14)6-13(8)20(17,18)19-10-4-5-11(15)12(16)7-10/h2-7H,15-16H2,1H3.
What are the key properties of (3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate?
(3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate has a molecular weight of 312.78 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminophenyl) 5-chloro-2-methylbenzenesulfonate is sourced from PubChem (CID 21493537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).