[3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium

C44H45O6S2+ — CID 149139161

About [3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium

[3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium (PubChem CID 149139161) has the molecular formula C44H45O6S2+ and a molecular weight of 733.97 g/mol. Its IUPAC name is [3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium.

Molecular Properties

• Compound Name: [3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium
• PubChem CID: 149139161
• Molecular Formula: C44H45O6S2+
• Molecular Weight: 733.97 g/mol
• Exact Mass: 733.27
• IUPAC Name: [3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium
• SMILES: COC(=O)c1ccc(-c2cc(C3CCCCC3)c(S(=O)(=O)O)c(C3CCCCC3c3cccc([S+](c4ccccc4)c4cccc(O)c4)c3)c2)cc1
• InChI: InChI=1S/C44H44O6S2/c1-50-44(46)32-24-22-30(23-25-32)34-27-41(31-12-4-2-5-13-31)43(52(47,48)49)42(28-34)40-21-9-8-20-39(40)33-14-10-18-37(26-33)51(36-16-6-3-7-17-36)38-19-11-15-35(45)29-38/h3,6-7,10-11,14-19,22-29,31,39-40H,2,4-5,8-9,12-13,20-21H2,1H3,(H-,45,47,48,49)/p+1
• InChIKey: RGTINRHTNZQMPH-UHFFFAOYSA-O
• XLogP: 10.68
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.97
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium?

The IUPAC name of [3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium (CID 149139161) is [3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium.

What is the SMILES notation for [3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium?

The canonical SMILES for [3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium is COC(=O)c1ccc(-c2cc(C3CCCCC3)c(S(=O)(=O)O)c(C3CCCCC3c3cccc([S+](c4ccccc4)c4cccc(O)c4)c3)c2)cc1.

What is the InChIKey of [3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium?

The InChIKey is RGTINRHTNZQMPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H44O6S2/c1-50-44(46)32-24-22-30(23-25-32)34-27-41(31-12-4-2-5-13-31)43(52(47,48)49)42(28-34)40-21-9-8-20-39(40)33-14-10-18-37(26-33)51(36-16-6-3-7-17-36)38-19-11-15-35(45)29-38/h3,6-7,10-11,14-19,22-29,31,39-40H,2,4-5,8-9,12-13,20-21H2,1H3,(H-,45,47,48,49)/p+1.

What are the key properties of [3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium?

[3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium has a molecular weight of 733.97 g/mol, XLogP of 10.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[3-cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium is sourced from PubChem (CID 149139161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).