[1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C24H28F4O4S2 — CID 87903007

IUPAC[1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CCC3C4)CCCC2)c2ccccc12
InChIInChI=1S/C24H28F4O4S2/c1-31-21-10-11-22(19-7-3-2-6-18(19)21)33(12-4-5-13-33)32-34(29,30)24(27,28)23(25,26)20-15-16-8-9-17(20)14-16/h2-3,6-7,10-11,16-17,20H,4-5,8-9,12-15H2,1H3
InChIKeySGDXEQBYRSXNAV-UHFFFAOYSA-N
MW520.61 g/mol
LogP6.73
Rot. Bonds7

About [1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

[1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87903007) has the molecular formula C24H28F4O4S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is [1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name[1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87903007
Molecular FormulaC24H28F4O4S2
Molecular Weight520.61 g/mol
Exact Mass520.14
IUPAC Name[1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CCC3C4)CCCC2)c2ccccc12
InChIInChI=1S/C24H28F4O4S2/c1-31-21-10-11-22(19-7-3-2-6-18(19)21)33(12-4-5-13-33)32-34(29,30)24(27,28)23(25,26)20-15-16-8-9-17(20)14-16/h2-3,6-7,10-11,16-17,20H,4-5,8-9,12-15H2,1H3
InChIKeySGDXEQBYRSXNAV-UHFFFAOYSA-N
XLogP6.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-Methoxyphenyl 4-methoxy-1-naphthyl sulfone
CID 16226212
Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
1-(6-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350207
1-(7-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350225
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863680
1-(4-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863684
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 21863697
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium
CID 21863735
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21863794
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863804
1-(4-Methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21863818
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium
CID 21863834

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of [1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 87903007) is [1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for [1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for [1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is COc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CCC3C4)CCCC2)c2ccccc12.
What is the InChIKey of [1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is SGDXEQBYRSXNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4O4S2/c1-31-21-10-11-22(19-7-3-2-6-18(19)21)33(12-4-5-13-33)32-34(29,30)24(27,28)23(25,26)20-15-16-8-9-17(20)14-16/h2-3,6-7,10-11,16-17,20H,4-5,8-9,12-15H2,1H3.
What are the key properties of [1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
[1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 520.61 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87903007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).