4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate

C15H18F4O5S — CID 58881595

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(SOOO)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
InChIKeyXSGHIRBTSRWVFP-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.90
Rot. Bonds5

About 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate (PubChem CID 58881595) has the molecular formula C15H18F4O5S and a molecular weight of 386.36 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
PubChem CID58881595
Molecular FormulaC15H18F4O5S
Molecular Weight386.36 g/mol
Exact Mass386.08
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(SOOO)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
InChIKeyXSGHIRBTSRWVFP-UHFFFAOYSA-N
XLogP3.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
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

2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881605
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate
CID 58225942
(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58881576
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate
CID 67964667
methoxymethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158143407
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate
CID 21360355
[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 58021748
3,5-diethyl-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxycarbonyl)cyclopentane-1-carboxylic acid
CID 54219643
4-(2-fluoro-2-methylbutoxy)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91014732
azane;8-tricyclo[5.2.1.02,6]decanyl 2,2,2-trifluoroacetate
CID 174404217
1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid
CID 59409403
[4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide
CID 140750729

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-(trioxidanylsulfanyl)propanoate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate (CID 58881595) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate is O=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(SOOO)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-(trioxidanylsulfanyl)propanoate?
The InChIKey is XSGHIRBTSRWVFP-UHFFFAOYSA-N. 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.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate has a molecular weight of 386.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 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-(trioxidanylsulfanyl)propanoate is sourced from PubChem (CID 58881595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).