(2-methylphenyl) 2,5-diaminobenzenesulfonate

C13H14N2O3S — CID 148945769

IUPAC(2-methylphenyl) 2,5-diaminobenzenesulfonate
SMILESCc1ccccc1OS(=O)(=O)c1cc(N)ccc1N
InChIInChI=1S/C13H14N2O3S/c1-9-4-2-3-5-12(9)18-19(16,17)13-8-10(14)6-7-11(13)15/h2-8H,14-15H2,1H3
InChIKeyPOXBLTFAOARBLM-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.93
Rot. Bonds3

About (2-methylphenyl) 2,5-diaminobenzenesulfonate

(2-methylphenyl) 2,5-diaminobenzenesulfonate (PubChem CID 148945769) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2-methylphenyl) 2,5-diaminobenzenesulfonate.

Molecular Properties

Compound Name(2-methylphenyl) 2,5-diaminobenzenesulfonate
PubChem CID148945769
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(2-methylphenyl) 2,5-diaminobenzenesulfonate
SMILESCc1ccccc1OS(=O)(=O)c1cc(N)ccc1N
InChIInChI=1S/C13H14N2O3S/c1-9-4-2-3-5-12(9)18-19(16,17)13-8-10(14)6-7-11(13)15/h2-8H,14-15H2,1H3
InChIKeyPOXBLTFAOARBLM-UHFFFAOYSA-N
XLogP1.93
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.93
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

(2-methylphenyl) 4-sulfamoylbenzenesulfonate
CID 26526951
(2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate
CID 57201920
(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35290322
(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
CID 39977497
(2-amino-3-methylphenyl) 2-chlorobenzenesulfonate
CID 21069391
4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid
CID 45413640
(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
CID 91228094
chloro 5-amino-2-methylbenzenesulfonate
CID 151192260
(2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate
CID 23347909
lithium 2,5-diaminobenzenesulfonate
CID 101305300
5-amino-2-(2-methylanilino)benzenesulfonic acid
CID 53423153
trimethyl-(2-methylphenoxy)sulfonylazanium
CID 123893874

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2,5-diaminobenzenesulfonate?
The IUPAC name of (2-methylphenyl) 2,5-diaminobenzenesulfonate (CID 148945769) is (2-methylphenyl) 2,5-diaminobenzenesulfonate.
What is the SMILES notation for (2-methylphenyl) 2,5-diaminobenzenesulfonate?
The canonical SMILES for (2-methylphenyl) 2,5-diaminobenzenesulfonate is Cc1ccccc1OS(=O)(=O)c1cc(N)ccc1N.
What is the InChIKey of (2-methylphenyl) 2,5-diaminobenzenesulfonate?
The InChIKey is POXBLTFAOARBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9-4-2-3-5-12(9)18-19(16,17)13-8-10(14)6-7-11(13)15/h2-8H,14-15H2,1H3.
What are the key properties of (2-methylphenyl) 2,5-diaminobenzenesulfonate?
(2-methylphenyl) 2,5-diaminobenzenesulfonate has a molecular weight of 278.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2,5-diaminobenzenesulfonate is sourced from PubChem (CID 148945769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).