[1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C26H27F9O4S2 — CID 139935554

IUPAC[1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS1(c2ccc(OCC3CC4CCC3C4)c3ccccc23)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H27F9O4S2/c27-23(28,25(31,32)33)24(29,30)26(34,35)41(36,37)39-40(11-3-4-12-40)22-10-9-21(19-5-1-2-6-20(19)22)38-15-18-14-16-7-8-17(18)13-16/h1-2,5-6,9-10,16-18H,3-4,7-8,11-15H2
InChIKeyZERMAAFRUGFJHY-UHFFFAOYSA-N
MW638.61 g/mol
LogP8.30
Rot. Bonds9

About [1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139935554) has the molecular formula C26H27F9O4S2 and a molecular weight of 638.61 g/mol. Its IUPAC name is [1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139935554
Molecular FormulaC26H27F9O4S2
Molecular Weight638.61 g/mol
Exact Mass638.12
IUPAC Name[1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS1(c2ccc(OCC3CC4CCC3C4)c3ccccc23)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H27F9O4S2/c27-23(28,25(31,32)33)24(29,30)26(34,35)41(36,37)39-40(11-3-4-12-40)22-10-9-21(19-5-1-2-6-20(19)22)38-15-18-14-16-7-8-17(18)13-16/h1-2,5-6,9-10,16-18H,3-4,7-8,11-15H2
InChIKeyZERMAAFRUGFJHY-UHFFFAOYSA-N
XLogP8.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

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-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350149
1-(7-Phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350163
1-[6-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350168
1-(7-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350190
1-[7-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
1-(6-Propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350209
1-(7-Propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350230
1-(6-Phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350246
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

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139935554) is [1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OS1(c2ccc(OCC3CC4CCC3C4)c3ccccc23)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ZERMAAFRUGFJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F9O4S2/c27-23(28,25(31,32)33)24(29,30)26(34,35)41(36,37)39-40(11-3-4-12-40)22-10-9-21(19-5-1-2-6-20(19)22)38-15-18-14-16-7-8-17(18)13-16/h1-2,5-6,9-10,16-18H,3-4,7-8,11-15H2.
What are the key properties of [1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 638.61 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139935554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).