2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid

C15H22F2O5S — CID 149310172

IUPAC2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid
SMILESCC1CC2(C)CC3CC(C3C2)C1C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H22F2O5S/c1-8-4-14(2)5-9-3-10(11(9)6-14)12(8)13(18)22-7-15(16,17)23(19,20)21/h8-12H,3-7H2,1-2H3,(H,19,20,21)
InChIKeyXYLPBPMEAZGINB-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.72
Rot. Bonds4

About 2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid

2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid (PubChem CID 149310172) has the molecular formula C15H22F2O5S and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid
PubChem CID149310172
Molecular FormulaC15H22F2O5S
Molecular Weight352.40 g/mol
Exact Mass352.12
IUPAC Name2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid
SMILESCC1CC2(C)CC3CC(C3C2)C1C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H22F2O5S/c1-8-4-14(2)5-9-3-10(11(9)6-14)12(8)13(18)22-7-15(16,17)23(19,20)21/h8-12H,3-7H2,1-2H3,(H,19,20,21)
InChIKeyXYLPBPMEAZGINB-UHFFFAOYSA-N
XLogP2.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid with MolForge

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Related Compounds

2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid
CID 118579383
2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 166978115
1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate
CID 140753420
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 58372235
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid
CID 167388306
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-1-carbonyloxy)ethanesulfonic acid
CID 162575422
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid
CID 139555906
1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid
CID 155094495

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid (CID 149310172) is 2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid is CC1CC2(C)CC3CC(C3C2)C1C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is XYLPBPMEAZGINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O5S/c1-8-4-14(2)5-9-3-10(11(9)6-14)12(8)13(18)22-7-15(16,17)23(19,20)21/h8-12H,3-7H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid?
2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 352.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 149310172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).