ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol

C16H24F4O4S — CID 158808135

IUPACethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
SMILESCCS(=O)(=O)O.OC1CC2CC1C1C3CC(C21)C(C(F)(F)C(F)F)C3
InChIInChI=1S/C14H18F4O.C2H6O3S/c15-13(16)14(17,18)9-3-5-1-7(9)11-6-2-8(12(5)11)10(19)4-6;1-2-6(3,4)5/h5-13,19H,1-4H2;2H2,1H3,(H,3,4,5)
InChIKeyIUIMHEJTMSPLNA-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.07
Rot. Bonds3

About ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol

ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol (PubChem CID 158808135) has the molecular formula C16H24F4O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol.

Molecular Properties

Compound Nameethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
PubChem CID158808135
Molecular FormulaC16H24F4O4S
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Nameethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
SMILESCCS(=O)(=O)O.OC1CC2CC1C1C3CC(C21)C(C(F)(F)C(F)F)C3
InChIInChI=1S/C14H18F4O.C2H6O3S/c15-13(16)14(17,18)9-3-5-1-7(9)11-6-2-8(12(5)11)10(19)4-6;1-2-6(3,4)5/h5-13,19H,1-4H2;2H2,1H3,(H,3,4,5)
InChIKeyIUIMHEJTMSPLNA-UHFFFAOYSA-N
XLogP3.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', '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 ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
The IUPAC name of ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol (CID 158808135) is ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol.
What is the SMILES notation for ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
The canonical SMILES for ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol is CCS(=O)(=O)O.OC1CC2CC1C1C3CC(C21)C(C(F)(F)C(F)F)C3.
What is the InChIKey of ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
The InChIKey is IUIMHEJTMSPLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4O.C2H6O3S/c15-13(16)14(17,18)9-3-5-1-7(9)11-6-2-8(12(5)11)10(19)4-6;1-2-6(3,4)5/h5-13,19H,1-4H2;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol has a molecular weight of 388.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;9-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol is sourced from PubChem (CID 158808135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).