4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate

C15H17F4O5S- — CID 58881594

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(SOO[O-])C(F)(F)F
InChIInChI=1S/C15H18F4O5S/c16-14(15(17,18)19,25-24-23-21)13(20)22-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12,21H,1-5H2/p-1
InChIKeyXSGHIRBTSRWVFP-UHFFFAOYSA-M
MW385.36 g/mol
LogP2.70
Rot. Bonds5

About 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate (PubChem CID 58881594) has the molecular formula C15H17F4O5S- and a molecular weight of 385.36 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
PubChem CID58881594
Molecular FormulaC15H17F4O5S-
Molecular Weight385.36 g/mol
Exact Mass385.07
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(SOO[O-])C(F)(F)F
InChIInChI=1S/C15H18F4O5S/c16-14(15(17,18)19,25-24-23-21)13(20)22-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12,21H,1-5H2/p-1
InChIKeyXSGHIRBTSRWVFP-UHFFFAOYSA-M
XLogP2.70
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'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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Related Compounds

4-Tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57679511
4-Tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57679512
(1,1,1,3,3-Pentafluoro-3-oxidoperoxysulfanylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 57712065
[1,1,1,3,3-Pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 57712066
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760362
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760363
8-Tricyclo[5.2.1.02,6]decanyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760549
8-Tricyclo[5.2.1.02,6]decanyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760550
2,2,3,3,3-Pentafluoropropyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 57811038
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate
CID 58225942
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881595
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate
CID 59602478

Frequently Asked Questions

What is the IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate (CID 58881594) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate is O=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(SOO[O-])C(F)(F)F.
What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate?
The InChIKey is XSGHIRBTSRWVFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18F4O5S/c16-14(15(17,18)19,25-24-23-21)13(20)22-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12,21H,1-5H2/p-1.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate has a molecular weight of 385.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate is sourced from PubChem (CID 58881594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).