2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C28H32F10O10S2 — CID 87272296

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H17F5O5S.C14H15F5O5S/c15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-12(2,3)9-6-4-8(5-7-9)10(20)24-11(13(15,16)17)14(18,19)25(21,22)23/h7-10H,1-6H2,(H,21,22,23);4-7,11H,1-3H3,(H,21,22,23)
InChIKeyHBRGMLCJYGGHBX-UHFFFAOYSA-N
MW782.67 g/mol
LogP6.71
Rot. Bonds8

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 87272296) has the molecular formula C28H32F10O10S2 and a molecular weight of 782.67 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID87272296
Molecular FormulaC28H32F10O10S2
Molecular Weight782.67 g/mol
Exact Mass782.13
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H17F5O5S.C14H15F5O5S/c15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-12(2,3)9-6-4-8(5-7-9)10(20)24-11(13(15,16)17)14(18,19)25(21,22)23/h7-10H,1-6H2,(H,21,22,23);4-7,11H,1-3H3,(H,21,22,23)
InChIKeyHBRGMLCJYGGHBX-UHFFFAOYSA-N
XLogP6.71
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.67
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 87272296) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is HBRGMLCJYGGHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O5S.C14H15F5O5S/c15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-12(2,3)9-6-4-8(5-7-9)10(20)24-11(13(15,16)17)14(18,19)25(21,22)23/h7-10H,1-6H2,(H,21,22,23);4-7,11H,1-3H3,(H,21,22,23).
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 782.67 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 87272296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).