(2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate

C14H16N2O3S — CID 23347909

IUPAC(2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(N)c(N)c2)c(C)c1
InChIInChI=1S/C14H16N2O3S/c1-9-3-6-14(10(2)7-9)19-20(17,18)11-4-5-12(15)13(16)8-11/h3-8H,15-16H2,1-2H3
InChIKeyQQODDPGCUGQDHM-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.24
Rot. Bonds3

About (2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate

(2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate (PubChem CID 23347909) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate
PubChem CID23347909
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(N)c(N)c2)c(C)c1
InChIInChI=1S/C14H16N2O3S/c1-9-3-6-14(10(2)7-9)19-20(17,18)11-4-5-12(15)13(16)8-11/h3-8H,15-16H2,1-2H3
InChIKeyQQODDPGCUGQDHM-UHFFFAOYSA-N
XLogP2.24
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.24
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

(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
CID 21210270
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585
(4-chlorophenyl) 3,4-diaminobenzenesulfonate
CID 23347917
(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
(2-methylphenyl) 2,5-diaminobenzenesulfonate
CID 148945769
2,4-dimethylaniline;sulfuric acid;hydrate
CID 131846787
(3-ethoxyphenyl) 3,4-diaminobenzenesulfonate
CID 23347991
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881
(4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 10735666
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate?
The IUPAC name of (2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate (CID 23347909) is (2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate.
What is the SMILES notation for (2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate?
The canonical SMILES for (2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccc(N)c(N)c2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate?
The InChIKey is QQODDPGCUGQDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-3-6-14(10(2)7-9)19-20(17,18)11-4-5-12(15)13(16)8-11/h3-8H,15-16H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate?
(2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate has a molecular weight of 292.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate is sourced from PubChem (CID 23347909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).