sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate

C37H30NaO7S2- — CID 148947296

About sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate

sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate (PubChem CID 148947296) has the molecular formula C37H30NaO7S2- and a molecular weight of 673.76 g/mol. Its IUPAC name is sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate.

Molecular Properties

• Compound Name: sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate
• PubChem CID: 148947296
• Molecular Formula: C37H30NaO7S2-
• Molecular Weight: 673.76 g/mol
• Exact Mass: 673.13
• IUPAC Name: sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate
• SMILES: Cc1cc(S(=O)(=O)[O-])cc(C)c1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C37H32O7S2.Na/c1-22-8-7-9-23(2)32(22)18-26-12-14-29-34(20-26)44-35-21-27(19-33-24(3)16-28(17-25(33)4)45(38,39)40)13-15-30(35)37(29)31-10-5-6-11-36(31)46(41,42)43;/h5-17,19-21H,18H2,1-4H3,(H,38,39,40)(H,41,42,43);/q;+1/p-2/b27-19+
• InChIKey: PPEMNADGSVGBOS-MHJOWNCHSA-L
• XLogP: 2.51
• TPSA: 123.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.76
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate?

The IUPAC name of sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate (CID 148947296) is sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate.

What is the SMILES notation for sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate?

The canonical SMILES for sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])cc(C)c1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate?

The InChIKey is PPEMNADGSVGBOS-MHJOWNCHSA-L. The full InChI is InChI=1S/C37H32O7S2.Na/c1-22-8-7-9-23(2)32(22)18-26-12-14-29-34(20-26)44-35-21-27(19-33-24(3)16-28(17-25(33)4)45(38,39)40)13-15-30(35)37(29)31-10-5-6-11-36(31)46(41,42)43;/h5-17,19-21H,18H2,1-4H3,(H,38,39,40)(H,41,42,43);/q;+1/p-2/b27-19+;.

What are the key properties of sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate?

sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate has a molecular weight of 673.76 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 148947296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).