1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium

C12H14F2O7RfS-2 — CID 153488214

IUPAC1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium
SMILESCOC(=O)C1C2CCC(C2)C1C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C12H15F2O7S.Rf/c1-20-10(15)8-6-2-3-7(4-6)9(8)11(16)21-5-12(13,14)22(17,18)19;/h5-9H,2-4H2,1H3,(H,17,18,19);/q-1;/p-1
InChIKeyHONGXDKYCUPNAK-UHFFFAOYSA-M
MW607.30 g/mol
LogP0.66
Rot. Bonds5

About 1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium

1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium (PubChem CID 153488214) has the molecular formula C12H14F2O7RfS-2 and a molecular weight of 607.30 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium.

Molecular Properties

Compound Name1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium
PubChem CID153488214
Molecular FormulaC12H14F2O7RfS-2
Molecular Weight607.30 g/mol
Exact Mass607.17
IUPAC Name1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium
SMILESCOC(=O)C1C2CCC(C2)C1C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C12H15F2O7S.Rf/c1-20-10(15)8-6-2-3-7(4-6)9(8)11(16)21-5-12(13,14)22(17,18)19;/h5-9H,2-4H2,1H3,(H,17,18,19);/q-1;/p-1
InChIKeyHONGXDKYCUPNAK-UHFFFAOYSA-M
XLogP0.66
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.30
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium?
The IUPAC name of 1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium (CID 153488214) is 1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium.
What is the SMILES notation for 1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium?
The canonical SMILES for 1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium is COC(=O)C1C2CCC(C2)C1C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf].
What is the InChIKey of 1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium?
The InChIKey is HONGXDKYCUPNAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15F2O7S.Rf/c1-20-10(15)8-6-2-3-7(4-6)9(8)11(16)21-5-12(13,14)22(17,18)19;/h5-9H,2-4H2,1H3,(H,17,18,19);/q-1;/p-1.
What are the key properties of 1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium?
1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium has a molecular weight of 607.30 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium is sourced from PubChem (CID 153488214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).