1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate

C26H30F5O7S- — CID 58391699

About 1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 58391699) has the molecular formula C26H30F5O7S- and a molecular weight of 581.58 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 58391699
• Molecular Formula: C26H30F5O7S-
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.16
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
• SMILES: CCC(C)(C)c1ccc(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C4)C3)cc1
• InChI: InChI=1S/C26H31F5O7S/c1-4-22(2,3)18-7-5-17(6-8-18)19(32)38-24-12-15-9-16(13-24)11-23(10-15,14-24)21(33)37-20(25(27,28)29)26(30,31)39(34,35)36/h5-8,15-16,20H,4,9-14H2,1-3H3,(H,34,35,36)/p-1
• InChIKey: DXACRNOYFGQHQU-UHFFFAOYSA-M
• XLogP: 5.48
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate (CID 58391699) is 1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate is CCC(C)(C)c1ccc(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C4)C3)cc1.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

The InChIKey is DXACRNOYFGQHQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31F5O7S/c1-4-22(2,3)18-7-5-17(6-8-18)19(32)38-24-12-15-9-16(13-24)11-23(10-15,14-24)21(33)37-20(25(27,28)29)26(30,31)39(34,35)36/h5-8,15-16,20H,4,9-14H2,1-3H3,(H,34,35,36)/p-1.

What are the key properties of 1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 581.58 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 58391699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).