(1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C23H26F4O3S2 — CID 87760910

IUPAC(1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)(OS1(c2ccc3ccccc3c2)CCCC1)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C23H26F4O3S2/c24-22(25,21-14-16-7-8-19(21)13-16)23(26,27)32(28,29)30-31(11-3-4-12-31)20-10-9-17-5-1-2-6-18(17)15-20/h1-2,5-6,9-10,15-16,19,21H,3-4,7-8,11-14H2
InChIKeyXRAJMFLVZBZCKG-UHFFFAOYSA-N
MW490.58 g/mol
LogP6.72
Rot. Bonds6

About (1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

(1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87760910) has the molecular formula C23H26F4O3S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is (1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name(1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87760910
Molecular FormulaC23H26F4O3S2
Molecular Weight490.58 g/mol
Exact Mass490.13
IUPAC Name(1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)(OS1(c2ccc3ccccc3c2)CCCC1)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C23H26F4O3S2/c24-22(25,21-14-16-7-8-19(21)13-16)23(26,27)32(28,29)30-31(11-3-4-12-31)20-10-9-17-5-1-2-6-18(17)15-20/h1-2,5-6,9-10,15-16,19,21H,3-4,7-8,11-14H2
InChIKeyXRAJMFLVZBZCKG-UHFFFAOYSA-N
XLogP6.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of (1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 87760910) is (1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for (1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for (1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is O=S(=O)(OS1(c2ccc3ccccc3c2)CCCC1)C(F)(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of (1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is XRAJMFLVZBZCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4O3S2/c24-22(25,21-14-16-7-8-19(21)13-16)23(26,27)32(28,29)30-31(11-3-4-12-31)20-10-9-17-5-1-2-6-18(17)15-20/h1-2,5-6,9-10,15-16,19,21H,3-4,7-8,11-14H2.
What are the key properties of (1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
(1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 490.58 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87760910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).