2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane

C25H36F4O4S2 — CID 161113417

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane
SMILESCCCCOc1c(C)cc(C2CCCS2)cc1C.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C16H24OS.C9H12F4O3S/c1-4-5-8-17-16-12(2)10-14(11-13(16)3)15-7-6-9-18-15;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h10-11,15H,4-9H2,1-3H3;5-7H,1-4H2,(H,14,15,16)
InChIKeyUJZNQSSOEPDMBF-UHFFFAOYSA-N
MW540.69 g/mol
LogP7.59
Rot. Bonds8

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane (PubChem CID 161113417) has the molecular formula C25H36F4O4S2 and a molecular weight of 540.69 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane
PubChem CID161113417
Molecular FormulaC25H36F4O4S2
Molecular Weight540.69 g/mol
Exact Mass540.20
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane
SMILESCCCCOc1c(C)cc(C2CCCS2)cc1C.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C16H24OS.C9H12F4O3S/c1-4-5-8-17-16-12(2)10-14(11-13(16)3)15-7-6-9-18-15;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h10-11,15H,4-9H2,1-3H3;5-7H,1-4H2,(H,14,15,16)
InChIKeyUJZNQSSOEPDMBF-UHFFFAOYSA-N
XLogP7.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane (CID 161113417) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane is CCCCOc1c(C)cc(C2CCCS2)cc1C.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane?
The InChIKey is UJZNQSSOEPDMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS.C9H12F4O3S/c1-4-5-8-17-16-12(2)10-14(11-13(16)3)15-7-6-9-18-15;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h10-11,15H,4-9H2,1-3H3;5-7H,1-4H2,(H,14,15,16).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane has a molecular weight of 540.69 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane is sourced from PubChem (CID 161113417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).