(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

C10H14F2O6S — CID 58881576

IUPAC(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCOC1CC2CC1CC2OC(=O)C(F)(F)SOOO
InChIInChI=1S/C10H14F2O6S/c1-15-7-3-6-2-5(7)4-8(6)16-9(13)10(11,12)19-18-17-14/h5-8,14H,2-4H2,1H3
InChIKeyJNUVSBOLWWKQCX-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.01
Rot. Bonds6

About (5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 58881576) has the molecular formula C10H14F2O6S and a molecular weight of 300.28 g/mol. Its IUPAC name is (5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID58881576
Molecular FormulaC10H14F2O6S
Molecular Weight300.28 g/mol
Exact Mass300.05
IUPAC Name(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCOC1CC2CC1CC2OC(=O)C(F)(F)SOOO
InChIInChI=1S/C10H14F2O6S/c1-15-7-3-6-2-5(7)4-8(6)16-9(13)10(11,12)19-18-17-14/h5-8,14H,2-4H2,1H3
InChIKeyJNUVSBOLWWKQCX-UHFFFAOYSA-N
XLogP2.01
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
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 (5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of (5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 58881576) is (5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for (5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for (5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is COC1CC2CC1CC2OC(=O)C(F)(F)SOOO.
What is the InChIKey of (5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is JNUVSBOLWWKQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O6S/c1-15-7-3-6-2-5(7)4-8(6)16-9(13)10(11,12)19-18-17-14/h5-8,14H,2-4H2,1H3.
What are the key properties of (5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 300.28 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 58881576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).