[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium

C31H35F2O8S2+ — CID 159142997

About [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium

[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium (PubChem CID 159142997) has the molecular formula C31H35F2O8S2+ and a molecular weight of 637.74 g/mol. Its IUPAC name is [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium.

Molecular Properties

• Compound Name: [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium
• PubChem CID: 159142997
• Molecular Formula: C31H35F2O8S2+
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.17
• IUPAC Name: [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium
• SMILES: Cc1cc([S+](c2ccccc2)c2ccc(C3(C)OCCCCO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C31H34F2O8S2/c1-21-18-27(19-22(2)29(21)41-28(34)20-38-23(3)31(32,33)43(35,36)37)42(25-10-6-5-7-11-25)26-14-12-24(13-15-26)30(4)39-16-8-9-17-40-30/h5-7,10-15,18-19,23H,8-9,16-17,20H2,1-4H3/p+1
• InChIKey: AIYWDFVPADEXCT-UHFFFAOYSA-O
• XLogP: 6.19
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	6.19
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-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium?

The IUPAC name of [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium (CID 159142997) is [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium.

What is the SMILES notation for [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium?

The canonical SMILES for [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccc(C3(C)OCCCCO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)O.

What is the InChIKey of [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium?

The InChIKey is AIYWDFVPADEXCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34F2O8S2/c1-21-18-27(19-22(2)29(21)41-28(34)20-38-23(3)31(32,33)43(35,36)37)42(25-10-6-5-7-11-25)26-14-12-24(13-15-26)30(4)39-16-8-9-17-40-30/h5-7,10-15,18-19,23H,8-9,16-17,20H2,1-4H3/p+1.

What are the key properties of [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium?

[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium has a molecular weight of 637.74 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxyacetyl]oxy-3,5-dimethylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium is sourced from PubChem (CID 159142997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).