2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid

C32H31NO6S — CID 157278366

IUPAC2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid
SMILESCc1cc(C)c(Nc2ccc3c(c2)Oc2c/c(=C/CC(O)CO)ccc2=C3c2ccccc2S(=O)(=O)O)c(C)c1
InChIInChI=1S/C32H31NO6S/c1-19-14-20(2)32(21(3)15-19)33-23-10-13-26-29(17-23)39-28-16-22(8-11-24(35)18-34)9-12-25(28)31(26)27-6-4-5-7-30(27)40(36,37)38/h4-10,12-17,24,33-35H,11,18H2,1-3H3,(H,36,37,38)/b22-8+
InChIKeyZKWAUTZOCBUHGR-GZIVZEMBSA-N
MW557.67 g/mol
LogP4.48
Rot. Bonds7

About 2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid

2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid (PubChem CID 157278366) has the molecular formula C32H31NO6S and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid
PubChem CID157278366
Molecular FormulaC32H31NO6S
Molecular Weight557.67 g/mol
Exact Mass557.19
IUPAC Name2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid
SMILESCc1cc(C)c(Nc2ccc3c(c2)Oc2c/c(=C/CC(O)CO)ccc2=C3c2ccccc2S(=O)(=O)O)c(C)c1
InChIInChI=1S/C32H31NO6S/c1-19-14-20(2)32(21(3)15-19)33-23-10-13-26-29(17-23)39-28-16-22(8-11-24(35)18-34)9-12-25(28)31(26)27-6-4-5-7-30(27)40(36,37)38/h4-10,12-17,24,33-35H,11,18H2,1-3H3,(H,36,37,38)/b22-8+
InChIKeyZKWAUTZOCBUHGR-GZIVZEMBSA-N
XLogP4.48
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid
CID 146847452
2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride
CID 129164538
3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid
CID 159590988
2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid
CID 126765567
2-[6-(2,6-diethylanilino)-3-methyl-3H-xanthen-9-yl]benzenesulfonic acid
CID 90273925
2-methylbenzenesulfonic acid;propane-1,2,3-triol
CID 174914041
sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate
CID 148947296
4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
CID 20750820
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140630516
4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid
CID 18007040
2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione
CID 3460836

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid?
The IUPAC name of 2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid (CID 157278366) is 2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid?
The canonical SMILES for 2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid is Cc1cc(C)c(Nc2ccc3c(c2)Oc2c/c(=C/CC(O)CO)ccc2=C3c2ccccc2S(=O)(=O)O)c(C)c1.
What is the InChIKey of 2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid?
The InChIKey is ZKWAUTZOCBUHGR-GZIVZEMBSA-N. The full InChI is InChI=1S/C32H31NO6S/c1-19-14-20(2)32(21(3)15-19)33-23-10-13-26-29(17-23)39-28-16-22(8-11-24(35)18-34)9-12-25(28)31(26)27-6-4-5-7-30(27)40(36,37)38/h4-10,12-17,24,33-35H,11,18H2,1-3H3,(H,36,37,38)/b22-8+.
What are the key properties of 2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid?
2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid has a molecular weight of 557.67 g/mol, XLogP of 4.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 157278366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).