2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid

C31H22N2O10S3 — CID 21340328

IUPAC2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5ccc(SOOO)cc5)cc4oc-3c2)cc1
InChIInChI=1S/C31H22N2O10S3/c34-42-43-44-23-11-5-19(6-12-23)32-21-9-15-25-28(17-21)41-29-18-22(33-20-7-13-24(14-8-20)45(35,36)37)10-16-26(29)31(25)27-3-1-2-4-30(27)46(38,39)40/h1-18,32,34H,(H,35,36,37)(H,38,39,40)/b33-22+
InChIKeyDZCQIXKETVNSBX-STKMKYKTSA-N
MW678.72 g/mol
LogP7.10
Rot. Bonds9

About 2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid

2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid (PubChem CID 21340328) has the molecular formula C31H22N2O10S3 and a molecular weight of 678.72 g/mol. Its IUPAC name is 2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid
PubChem CID21340328
Molecular FormulaC31H22N2O10S3
Molecular Weight678.72 g/mol
Exact Mass678.04
IUPAC Name2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5ccc(SOOO)cc5)cc4oc-3c2)cc1
InChIInChI=1S/C31H22N2O10S3/c34-42-43-44-23-11-5-19(6-12-23)32-21-9-15-25-28(17-21)41-29-18-22(33-20-7-13-24(14-8-20)45(35,36)37)10-16-26(29)31(25)27-3-1-2-4-30(27)46(38,39)40/h1-18,32,34H,(H,35,36,37)(H,38,39,40)/b33-22+
InChIKeyDZCQIXKETVNSBX-STKMKYKTSA-N
XLogP7.10
TPSA184.96 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
CID 147201930
2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
CID 149003458
2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride
CID 122419756
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid
CID 118085164
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
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-[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-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
CID 10075181
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
4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
CID 147201929

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid?
The IUPAC name of 2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid (CID 21340328) is 2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid?
The canonical SMILES for 2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5ccc(SOOO)cc5)cc4oc-3c2)cc1.
What is the InChIKey of 2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid?
The InChIKey is DZCQIXKETVNSBX-STKMKYKTSA-N. The full InChI is InChI=1S/C31H22N2O10S3/c34-42-43-44-23-11-5-19(6-12-23)32-21-9-15-25-28(17-21)41-29-18-22(33-20-7-13-24(14-8-20)45(35,36)37)10-16-26(29)31(25)27-3-1-2-4-30(27)46(38,39)40/h1-18,32,34H,(H,35,36,37)(H,38,39,40)/b33-22+.
What are the key properties of 2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid?
2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid has a molecular weight of 678.72 g/mol, XLogP of 7.10, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 21340328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).