2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid

C14H20F2O5S — CID 58133236

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F2O5S/c1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H,18,19,20)
InChIKeyLCGZTXDMKLJKSC-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.62
Rot. Bonds4

About 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid (PubChem CID 58133236) has the molecular formula C14H20F2O5S and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
PubChem CID58133236
Molecular FormulaC14H20F2O5S
Molecular Weight338.37 g/mol
Exact Mass338.10
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F2O5S/c1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H,18,19,20)
InChIKeyLCGZTXDMKLJKSC-UHFFFAOYSA-N
XLogP2.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165088501
1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid
CID 165006447
2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162262655
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid
CID 118861847
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);barium(2+)
CID 140909729
5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 89285717
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801
1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid
CID 159002475
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)
CID 159550523
2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 159846514

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid (CID 58133236) is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is LCGZTXDMKLJKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O5S/c1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H,18,19,20).
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 338.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 58133236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).