2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C28H44F2O7S3 — CID 130409936

About 2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 130409936) has the molecular formula C28H44F2O7S3 and a molecular weight of 626.85 g/mol. Its IUPAC name is 2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 130409936
• Molecular Formula: C28H44F2O7S3
• Molecular Weight: 626.85 g/mol
• Exact Mass: 626.22
• IUPAC Name: 2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: CC(CCC(=O)OCC1CSC(C2CC3CCCC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2)S1)CC1CCCCC1
• InChI: InChI=1S/C28H44F2O7S3/c1-19(12-20-6-3-2-4-7-20)9-10-24(31)36-16-23-17-38-25(39-23)22-13-21-8-5-11-27(14-21,15-22)26(32)37-18-28(29,30)40(33,34)35/h19-23,25H,2-18H2,1H3,(H,33,34,35)
• InChIKey: FXWYUZROTRPLMY-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.85
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 130409936) is 2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid is CC(CCC(=O)OCC1CSC(C2CC3CCCC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2)S1)CC1CCCCC1.

What is the InChIKey of 2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is FXWYUZROTRPLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F2O7S3/c1-19(12-20-6-3-2-4-7-20)9-10-24(31)36-16-23-17-38-25(39-23)22-13-21-8-5-11-27(14-21,15-22)26(32)37-18-28(29,30)40(33,34)35/h19-23,25H,2-18H2,1H3,(H,33,34,35).

What are the key properties of 2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 626.85 g/mol, XLogP of 6.70, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 130409936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).