5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid

C30H28O15S4 — CID 118444024

About 5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid

5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid (PubChem CID 118444024) has the molecular formula C30H28O15S4 and a molecular weight of 756.81 g/mol. Its IUPAC name is 5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
• PubChem CID: 118444024
• Molecular Formula: C30H28O15S4
• Molecular Weight: 756.81 g/mol
• Exact Mass: 756.03
• IUPAC Name: 5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
• SMILES: COc1ccc(C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
• InChI: InChI=1S/C30H28O15S4/c1-17-5-8-20(15-25(17)46(32,33)34)30(2,3)21-9-12-24(28(16-21)49(41,42)43)45-23-11-7-19(14-27(23)48(38,39)40)29(31)18-6-10-22(44-4)26(13-18)47(35,36)37/h5-16H,1-4H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)
• InChIKey: SUMSGBKYYSDBRD-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 253.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.81
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid?

The IUPAC name of 5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid (CID 118444024) is 5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid.

What is the SMILES notation for 5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid?

The canonical SMILES for 5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid is COc1ccc(C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.

What is the InChIKey of 5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid?

The InChIKey is SUMSGBKYYSDBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O15S4/c1-17-5-8-20(15-25(17)46(32,33)34)30(2,3)21-9-12-24(28(16-21)49(41,42)43)45-23-11-7-19(14-27(23)48(38,39)40)29(31)18-6-10-22(44-4)26(13-18)47(35,36)37/h5-16H,1-4H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43).

What are the key properties of 5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid?

5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid has a molecular weight of 756.81 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 118444024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).