(4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium

C37H45F2O8S2+ — CID 157476748

About (4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium

(4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium (PubChem CID 157476748) has the molecular formula C37H45F2O8S2+ and a molecular weight of 719.89 g/mol. Its IUPAC name is (4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium.

Molecular Properties

• Compound Name: (4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
• PubChem CID: 157476748
• Molecular Formula: C37H45F2O8S2+
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.25
• IUPAC Name: (4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
• SMILES: Cc1cc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3(C)OCC(C)(C)CO3)cc2)cc(C)c1OC(=O)COCC(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C37H44F2O8S2/c1-25-19-32(20-26(2)34(25)47-33(40)21-44-24-37(38,39)49(41,42)43)48(30-15-11-28(12-16-30)27-9-7-6-8-10-27)31-17-13-29(14-18-31)36(5)45-22-35(3,4)23-46-36/h11-20,27H,6-10,21-24H2,1-5H3/p+1
• InChIKey: JLKCLHMVDVWABF-UHFFFAOYSA-O
• XLogP: 8.09
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?

The IUPAC name of (4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium (CID 157476748) is (4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium.

What is the SMILES notation for (4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?

The canonical SMILES for (4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium is Cc1cc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3(C)OCC(C)(C)CO3)cc2)cc(C)c1OC(=O)COCC(F)(F)S(=O)(=O)O.

What is the InChIKey of (4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?

The InChIKey is JLKCLHMVDVWABF-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H44F2O8S2/c1-25-19-32(20-26(2)34(25)47-33(40)21-44-24-37(38,39)49(41,42)43)48(30-15-11-28(12-16-30)27-9-7-6-8-10-27)31-17-13-29(14-18-31)36(5)45-22-35(3,4)23-46-36/h11-20,27H,6-10,21-24H2,1-5H3/p+1.

What are the key properties of (4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?

(4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium has a molecular weight of 719.89 g/mol, XLogP of 8.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyclohexylphenyl)-[4-[2-(2,2-difluoro-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 157476748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).