(2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

C20H26F4O5S2 — CID 139974571

IUPAC(2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESO=C1CCCCC1SOS(=O)(=O)C(F)(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C20H26F4O5S2/c21-19(22,20(23,24)31(27,28)29-30-16-4-2-1-3-14(16)25)13-7-9-5-11(13)17-10-6-12(18(9)17)15(26)8-10/h9-13,15-18,26H,1-8H2
InChIKeyKYZQFLMHAOCCEW-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.01
Rot. Bonds6

About (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

(2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 139974571) has the molecular formula C20H26F4O5S2 and a molecular weight of 486.55 g/mol. Its IUPAC name is (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

Compound Name(2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
PubChem CID139974571
Molecular FormulaC20H26F4O5S2
Molecular Weight486.55 g/mol
Exact Mass486.12
IUPAC Name(2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESO=C1CCCCC1SOS(=O)(=O)C(F)(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C20H26F4O5S2/c21-19(22,20(23,24)31(27,28)29-30-16-4-2-1-3-14(16)25)13-7-9-5-11(13)17-10-6-12(18(9)17)15(26)8-10/h9-13,15-18,26H,1-8H2
InChIKeyKYZQFLMHAOCCEW-UHFFFAOYSA-N
XLogP4.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The IUPAC name of (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 139974571) is (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-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-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The canonical SMILES for (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is O=C1CCCCC1SOS(=O)(=O)C(F)(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21.
What is the InChIKey of (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The InChIKey is KYZQFLMHAOCCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4O5S2/c21-19(22,20(23,24)31(27,28)29-30-16-4-2-1-3-14(16)25)13-7-9-5-11(13)17-10-6-12(18(9)17)15(26)8-10/h9-13,15-18,26H,1-8H2.
What are the key properties of (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
(2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 486.55 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl)sulfanyl 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 139974571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).