2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate

C10H12F4O5S — CID 58881605

IUPAC2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
SMILESO=C(OC1CC2CCC1C2)C(F)(SOOO)C(F)(F)F
InChIInChI=1S/C10H12F4O5S/c11-9(10(12,13)14,20-19-18-16)8(15)17-7-4-5-1-2-6(7)3-5/h5-7,16H,1-4H2
InChIKeyMBIWNTIMIQBQNR-UHFFFAOYSA-N
MW320.26 g/mol
LogP3.02
Rot. Bonds5

About 2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate

2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate (PubChem CID 58881605) has the molecular formula C10H12F4O5S and a molecular weight of 320.26 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
PubChem CID58881605
Molecular FormulaC10H12F4O5S
Molecular Weight320.26 g/mol
Exact Mass320.03
IUPAC Name2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
SMILESO=C(OC1CC2CCC1C2)C(F)(SOOO)C(F)(F)F
InChIInChI=1S/C10H12F4O5S/c11-9(10(12,13)14,20-19-18-16)8(15)17-7-4-5-1-2-6(7)3-5/h5-7,16H,1-4H2
InChIKeyMBIWNTIMIQBQNR-UHFFFAOYSA-N
XLogP3.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881595
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58881576
2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91505939
2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate
CID 150221469
4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 11859572
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 18389358
1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 157075945
2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
CID 58823666
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
CID 118910595

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate (CID 58881605) is 2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate is O=C(OC1CC2CCC1C2)C(F)(SOOO)C(F)(F)F.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate?
The InChIKey is MBIWNTIMIQBQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4O5S/c11-9(10(12,13)14,20-19-18-16)8(15)17-7-4-5-1-2-6(7)3-5/h5-7,16H,1-4H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate?
2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate has a molecular weight of 320.26 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate is sourced from PubChem (CID 58881605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).