1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid

C17H21F5O7S — CID 129105639

IUPAC1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid
SMILESCCC(=O)OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(C3)C2
InChIInChI=1S/C17H21F5O7S/c1-2-11(23)29-15-5-8-3-9(6-15)12(10(4-8)7-15)13(24)28-14(16(18,19)20)17(21,22)30(25,26)27/h8-10,12,14H,2-7H2,1H3,(H,25,26,27)
InChIKeyXTYUHPSQHSSGHK-UHFFFAOYSA-N
MW464.41 g/mol
LogP3.09
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 129105639) has the molecular formula C17H21F5O7S and a molecular weight of 464.41 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid
PubChem CID129105639
Molecular FormulaC17H21F5O7S
Molecular Weight464.41 g/mol
Exact Mass464.09
IUPAC Name1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid
SMILESCCC(=O)OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(C3)C2
InChIInChI=1S/C17H21F5O7S/c1-2-11(23)29-15-5-8-3-9(6-15)12(10(4-8)7-15)13(24)28-14(16(18,19)20)17(21,22)30(25,26)27/h8-10,12,14H,2-7H2,1H3,(H,25,26,27)
InChIKeyXTYUHPSQHSSGHK-UHFFFAOYSA-N
XLogP3.09
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid (CID 129105639) is 1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid is CCC(=O)OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(C3)C2.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is XTYUHPSQHSSGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O7S/c1-2-11(23)29-15-5-8-3-9(6-15)12(10(4-8)7-15)13(24)28-14(16(18,19)20)17(21,22)30(25,26)27/h8-10,12,14H,2-7H2,1H3,(H,25,26,27).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 464.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 129105639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).