1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate

C12H13F2O6S- — CID 140753420

IUPAC1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1C2CC3CC(=O)C1C3C2
InChIInChI=1S/C12H14F2O6S/c13-12(14,21(17,18)19)4-20-11(16)9-6-1-5-3-8(15)10(9)7(5)2-6/h5-7,9-10H,1-4H2,(H,17,18,19)/p-1
InChIKeyZXFGLZJOMRVTHS-UHFFFAOYSA-M
MW323.29 g/mol
LogP0.53
Rot. Bonds4

About 1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate

1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate (PubChem CID 140753420) has the molecular formula C12H13F2O6S- and a molecular weight of 323.29 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate
PubChem CID140753420
Molecular FormulaC12H13F2O6S-
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1C2CC3CC(=O)C1C3C2
InChIInChI=1S/C12H14F2O6S/c13-12(14,21(17,18)19)4-20-11(16)9-6-1-5-3-8(15)10(9)7(5)2-6/h5-7,9-10H,1-4H2,(H,17,18,19)/p-1
InChIKeyZXFGLZJOMRVTHS-UHFFFAOYSA-M
XLogP0.53
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 50.53
H-Bond Donors ≤ 50
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-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate (CID 140753420) is 1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1C2CC3CC(=O)C1C3C2.
What is the InChIKey of 1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate?
The InChIKey is ZXFGLZJOMRVTHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14F2O6S/c13-12(14,21(17,18)19)4-20-11(16)9-6-1-5-3-8(15)10(9)7(5)2-6/h5-7,9-10H,1-4H2,(H,17,18,19)/p-1.
What are the key properties of 1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate?
1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate has a molecular weight of 323.29 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate is sourced from PubChem (CID 140753420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).