(2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

C20H26F4O4S2 — CID 139974563

IUPAC(2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESO=C1CCCCC1SOS(=O)(=O)C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C20H26F4O4S2/c21-19(22,14-9-12-8-13(14)18-11-6-5-10(7-11)17(12)18)20(23,24)30(26,27)28-29-16-4-2-1-3-15(16)25/h10-14,16-18H,1-9H2
InChIKeyXYXLTBWPXUICDZ-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.04
Rot. Bonds6

About (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

(2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 139974563) has the molecular formula C20H26F4O4S2 and a molecular weight of 470.55 g/mol. Its IUPAC name is (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

Compound Name(2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
PubChem CID139974563
Molecular FormulaC20H26F4O4S2
Molecular Weight470.55 g/mol
Exact Mass470.12
IUPAC Name(2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESO=C1CCCCC1SOS(=O)(=O)C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C20H26F4O4S2/c21-19(22,14-9-12-8-13(14)18-11-6-5-10(7-11)17(12)18)20(23,24)30(26,27)28-29-16-4-2-1-3-15(16)25/h10-14,16-18H,1-9H2
InChIKeyXYXLTBWPXUICDZ-UHFFFAOYSA-N
XLogP5.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The IUPAC name of (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 139974563) is (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.
What is the SMILES notation for (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The canonical SMILES for (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is O=C1CCCCC1SOS(=O)(=O)C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The InChIKey is XYXLTBWPXUICDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4O4S2/c21-19(22,14-9-12-8-13(14)18-11-6-5-10(7-11)17(12)18)20(23,24)30(26,27)28-29-16-4-2-1-3-15(16)25/h10-14,16-18H,1-9H2.
What are the key properties of (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
(2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 470.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 139974563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).