2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid

C31H22N2O7S2 — CID 149003458

IUPAC2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Nc2ccc3c(-c4ccccc4S(=O)(=O)O)c4cc/c(=N\c5ccccc5)cc-4oc3c2)c1
InChIInChI=1S/C31H22N2O7S2/c34-41(35,36)24-10-6-9-21(17-24)33-23-14-16-26-29(19-23)40-28-18-22(32-20-7-2-1-3-8-20)13-15-25(28)31(26)27-11-4-5-12-30(27)42(37,38)39/h1-19,33H,(H,34,35,36)(H,37,38,39)/b32-22+
InChIKeyVCSYOTFZZOMPSY-WEMUVCOSSA-N
MW598.66 g/mol
LogP6.67
Rot. Bonds6

About 2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid

2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid (PubChem CID 149003458) has the molecular formula C31H22N2O7S2 and a molecular weight of 598.66 g/mol. Its IUPAC name is 2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
PubChem CID149003458
Molecular FormulaC31H22N2O7S2
Molecular Weight598.66 g/mol
Exact Mass598.09
IUPAC Name2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Nc2ccc3c(-c4ccccc4S(=O)(=O)O)c4cc/c(=N\c5ccccc5)cc-4oc3c2)c1
InChIInChI=1S/C31H22N2O7S2/c34-41(35,36)24-10-6-9-21(17-24)33-23-14-16-26-29(19-23)40-28-18-22(32-20-7-2-1-3-8-20)13-15-25(28)31(26)27-11-4-5-12-30(27)42(37,38)39/h1-19,33H,(H,34,35,36)(H,37,38,39)/b32-22+
InChIKeyVCSYOTFZZOMPSY-WEMUVCOSSA-N
XLogP6.67
TPSA146.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride
CID 122419756
2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 21340328
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-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid
CID 58194046
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-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid
CID 118085164
2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
CID 10075181
2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323
3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
CID 130265706
5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid
CID 122646476

Frequently Asked Questions

What is the IUPAC name of 2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid?
The IUPAC name of 2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid (CID 149003458) is 2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid?
The canonical SMILES for 2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid is O=S(=O)(O)c1cccc(Nc2ccc3c(-c4ccccc4S(=O)(=O)O)c4cc/c(=N\c5ccccc5)cc-4oc3c2)c1.
What is the InChIKey of 2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid?
The InChIKey is VCSYOTFZZOMPSY-WEMUVCOSSA-N. The full InChI is InChI=1S/C31H22N2O7S2/c34-41(35,36)24-10-6-9-21(17-24)33-23-14-16-26-29(19-23)40-28-18-22(32-20-7-2-1-3-8-20)13-15-25(28)31(26)27-11-4-5-12-30(27)42(37,38)39/h1-19,33H,(H,34,35,36)(H,37,38,39)/b32-22+.
What are the key properties of 2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid?
2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid has a molecular weight of 598.66 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 149003458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).