(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

C13H20F2O6S — CID 58870521

IUPAC(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCC1(C)C2CCC1(C)C(O)C2COC(=O)C(F)(F)SOOO
InChIInChI=1S/C13H20F2O6S/c1-11(2)8-4-5-12(11,3)9(16)7(8)6-19-10(17)13(14,15)22-21-20-18/h7-9,16,18H,4-6H2,1-3H3
InChIKeyMNXJFXRXKWDSLU-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.62
Rot. Bonds6

About (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 58870521) has the molecular formula C13H20F2O6S and a molecular weight of 342.36 g/mol. Its IUPAC name is (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID58870521
Molecular FormulaC13H20F2O6S
Molecular Weight342.36 g/mol
Exact Mass342.09
IUPAC Name(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCC1(C)C2CCC1(C)C(O)C2COC(=O)C(F)(F)SOOO
InChIInChI=1S/C13H20F2O6S/c1-11(2)8-4-5-12(11,3)9(16)7(8)6-19-10(17)13(14,15)22-21-20-18/h7-9,16,18H,4-6H2,1-3H3
InChIKeyMNXJFXRXKWDSLU-UHFFFAOYSA-N
XLogP2.62
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 58870521) is (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is CC1(C)C2CCC1(C)C(O)C2COC(=O)C(F)(F)SOOO.
What is the InChIKey of (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is MNXJFXRXKWDSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O6S/c1-11(2)8-4-5-12(11,3)9(16)7(8)6-19-10(17)13(14,15)22-21-20-18/h7-9,16,18H,4-6H2,1-3H3.
What are the key properties of (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 342.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 58870521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).