2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid

C30H42F2O11S — CID 89418738

About 2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid

2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid (PubChem CID 89418738) has the molecular formula C30H42F2O11S and a molecular weight of 648.72 g/mol. Its IUPAC name is 2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid
• PubChem CID: 89418738
• Molecular Formula: C30H42F2O11S
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.24
• IUPAC Name: 2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid
• SMILES: CCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(=O)OCC(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C30H42F2O11S/c1-2-25(22(33)43-17-30(31,32)44(38,39)40,15-41-23(34)26-5-18-3-19(6-26)10-28(36,9-18)13-26)16-42-24(35)27-7-20-4-21(8-27)12-29(37,11-20)14-27/h18-21,36-37H,2-17H2,1H3,(H,38,39,40)
• InChIKey: ZIULSWNCPGCHSI-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 173.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid (CID 89418738) is 2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid is CCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(=O)OCC(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid?

The InChIKey is ZIULSWNCPGCHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2O11S/c1-2-25(22(33)43-17-30(31,32)44(38,39)40,15-41-23(34)26-5-18-3-19(6-26)10-28(36,9-18)13-26)16-42-24(35)27-7-20-4-21(8-27)12-29(37,11-20)14-27/h18-21,36-37H,2-17H2,1H3,(H,38,39,40).

What are the key properties of 2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid?

2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid has a molecular weight of 648.72 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 89418738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).