2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide

C12H18F2NO4S- — CID 59349843

IUPAC2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)C(F)(F)SOO[O-])C2
InChIInChI=1S/C12H19F2NO4S/c1-10(2)7-4-5-11(10,3)8(6-7)15-9(16)12(13,14)20-19-18-17/h7-8,17H,4-6H2,1-3H3,(H,15,16)/p-1
InChIKeyTVVQRQIEMKHYHQ-UHFFFAOYSA-M
MW310.34 g/mol
LogP1.78
Rot. Bonds5

About 2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide

2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide (PubChem CID 59349843) has the molecular formula C12H18F2NO4S- and a molecular weight of 310.34 g/mol. Its IUPAC name is 2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide.

Molecular Properties

Compound Name2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
PubChem CID59349843
Molecular FormulaC12H18F2NO4S-
Molecular Weight310.34 g/mol
Exact Mass310.09
IUPAC Name2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)C(F)(F)SOO[O-])C2
InChIInChI=1S/C12H19F2NO4S/c1-10(2)7-4-5-11(10,3)8(6-7)15-9(16)12(13,14)20-19-18-17/h7-8,17H,4-6H2,1-3H3,(H,15,16)/p-1
InChIKeyTVVQRQIEMKHYHQ-UHFFFAOYSA-M
XLogP1.78
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
The IUPAC name of 2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide (CID 59349843) is 2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide.
What is the SMILES notation for 2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
The canonical SMILES for 2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide is CC1(C)C2CCC1(C)C(NC(=O)C(F)(F)SOO[O-])C2.
What is the InChIKey of 2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
The InChIKey is TVVQRQIEMKHYHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19F2NO4S/c1-10(2)7-4-5-11(10,3)8(6-7)15-9(16)12(13,14)20-19-18-17/h7-8,17H,4-6H2,1-3H3,(H,15,16)/p-1.
What are the key properties of 2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide has a molecular weight of 310.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-oxidoperoxysulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide is sourced from PubChem (CID 59349843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).