2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid

C13H18F2O5S — CID 25229892

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18F2O5S/c14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,17,18,19)
InChIKeyDLTLTSOQDPRFCX-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.23
Rot. Bonds4

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid (PubChem CID 25229892) has the molecular formula C13H18F2O5S and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid
PubChem CID25229892
Molecular FormulaC13H18F2O5S
Molecular Weight324.35 g/mol
Exact Mass324.08
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18F2O5S/c14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,17,18,19)
InChIKeyDLTLTSOQDPRFCX-UHFFFAOYSA-N
XLogP2.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid (CID 25229892) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid?
The InChIKey is DLTLTSOQDPRFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O5S/c14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,17,18,19).
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid has a molecular weight of 324.35 g/mol, XLogP of 2.23, 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-difluoroethanesulfonic acid is sourced from PubChem (CID 25229892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).