2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid

C27H22N2O4S — CID 130206640

IUPAC2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
SMILESCc1cccc(C)c1/N=c1\ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C27H22N2O4S/c1-16-6-5-7-17(2)27(16)29-19-11-13-21-24(15-19)33-23-14-18(28)10-12-20(23)26(21)22-8-3-4-9-25(22)34(30,31)32/h3-15H,28H2,1-2H3,(H,30,31,32)/b29-19+
InChIKeyZLRFGJAKRHFRLY-VUTHCHCSSA-N
MW470.55 g/mol
LogP5.88
Rot. Bonds3

About 2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid

2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid (PubChem CID 130206640) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
PubChem CID130206640
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
SMILESCc1cccc(C)c1/N=c1\ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C27H22N2O4S/c1-16-6-5-7-17(2)27(16)29-19-11-13-21-24(15-19)33-23-14-18(28)10-12-20(23)26(21)22-8-3-4-9-25(22)34(30,31)32/h3-15H,28H2,1-2H3,(H,30,31,32)/b29-19+
InChIKeyZLRFGJAKRHFRLY-VUTHCHCSSA-N
XLogP5.88
TPSA105.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
CID 149003458
3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
CID 130193469
4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
CID 147201930
2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323
2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid
CID 58194046
2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate
CID 59576217
2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid
CID 118085164
2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
CID 140877198
2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 21340328
N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide
CID 102335331
[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium
CID 58445122

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid?
The IUPAC name of 2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid (CID 130206640) is 2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid?
The canonical SMILES for 2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid is Cc1cccc(C)c1/N=c1\ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid?
The InChIKey is ZLRFGJAKRHFRLY-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-16-6-5-7-17(2)27(16)29-19-11-13-21-24(15-19)33-23-14-18(28)10-12-20(23)26(21)22-8-3-4-9-25(22)34(30,31)32/h3-15H,28H2,1-2H3,(H,30,31,32)/b29-19+.
What are the key properties of 2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid?
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid has a molecular weight of 470.55 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 130206640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).