2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid

C53H38O25S11 — CID 59852714

About 2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid

2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid (PubChem CID 59852714) has the molecular formula C53H38O25S11 and a molecular weight of 1427.60 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid
• PubChem CID: 59852714
• Molecular Formula: C53H38O25S11
• Molecular Weight: 1427.60 g/mol
• Exact Mass: 1425.86
• IUPAC Name: 2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid
• SMILES: CSc1ccc(C(=O)c2cc(C(=O)c3ccc(Sc4ccc(S(=O)(=O)c5ccc(C)c(SOOO)c5)cc4S(=O)(=O)O)cc3)cc(C(=O)c3ccc(Sc4ccc(S(=O)(=O)c5cccc(S(=O)(=O)O)c5)cc4SOOO)c(S(=O)(=O)O)c3)c2)cc1S(=O)(=O)O
• InChI: InChI=1S/C53H38O25S11/c1-29-6-13-38(26-46(29)82-77-75-57)85(61,62)40-15-19-44(50(28-40)89(72,73)74)80-36-11-7-30(8-12-36)51(54)33-20-34(52(55)31-9-16-43(79-2)48(23-31)87(66,67)68)22-35(21-33)53(56)32-10-17-45(49(24-32)88(69,70)71)81-42-18-14-39(27-47(42)83-78-76-58)84(59,60)37-4-3-5-41(25-37)86(63,64)65/h3-28,57-58H,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)
• InChIKey: CBCMYXUEKUCYJF-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 414.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.60
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid?

The IUPAC name of 2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid (CID 59852714) is 2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid.

What is the SMILES notation for 2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid?

The canonical SMILES for 2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid is CSc1ccc(C(=O)c2cc(C(=O)c3ccc(Sc4ccc(S(=O)(=O)c5ccc(C)c(SOOO)c5)cc4S(=O)(=O)O)cc3)cc(C(=O)c3ccc(Sc4ccc(S(=O)(=O)c5cccc(S(=O)(=O)O)c5)cc4SOOO)c(S(=O)(=O)O)c3)c2)cc1S(=O)(=O)O.

What is the InChIKey of 2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid?

The InChIKey is CBCMYXUEKUCYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38O25S11/c1-29-6-13-38(26-46(29)82-77-75-57)85(61,62)40-15-19-44(50(28-40)89(72,73)74)80-36-11-7-30(8-12-36)51(54)33-20-34(52(55)31-9-16-43(79-2)48(23-31)87(66,67)68)22-35(21-33)53(56)32-10-17-45(49(24-32)88(69,70)71)81-42-18-14-39(27-47(42)83-78-76-58)84(59,60)37-4-3-5-41(25-37)86(63,64)65/h3-28,57-58H,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74).

What are the key properties of 2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid?

2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid has a molecular weight of 1427.60 g/mol, XLogP of 10.22, 25 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid is sourced from PubChem (CID 59852714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).