[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate

C27H34F4O5S2 — CID 139974584

IUPAC[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CC3CC4O)CCCC2)c2ccccc12
InChIInChI=1S/C27H34F4O5S2/c1-2-3-12-35-24-10-11-25(21-9-5-4-8-20(21)24)37(13-6-7-14-37)36-38(33,34)27(30,31)26(28,29)22-16-19-15-18(22)17-23(19)32/h4-5,8-11,18-19,22-23,32H,2-3,6-7,12-17H2,1H3
InChIKeyWPALTCAJUSMAAW-UHFFFAOYSA-N
MW578.69 g/mol
LogP6.87
Rot. Bonds10

About [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate

[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate (PubChem CID 139974584) has the molecular formula C27H34F4O5S2 and a molecular weight of 578.69 g/mol. Its IUPAC name is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate.

Molecular Properties

Compound Name[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
PubChem CID139974584
Molecular FormulaC27H34F4O5S2
Molecular Weight578.69 g/mol
Exact Mass578.18
IUPAC Name[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CC3CC4O)CCCC2)c2ccccc12
InChIInChI=1S/C27H34F4O5S2/c1-2-3-12-35-24-10-11-25(21-9-5-4-8-20(21)24)37(13-6-7-14-37)36-38(33,34)27(30,31)26(28,29)22-16-19-15-18(22)17-23(19)32/h4-5,8-11,18-19,22-23,32H,2-3,6-7,12-17H2,1H3
InChIKeyWPALTCAJUSMAAW-UHFFFAOYSA-N
XLogP6.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863680
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
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium
CID 21863834
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-ium
CID 21954515
1-[4-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21954555
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-ium
CID 21954566
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 21954570
1-(4-Phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21954601

Frequently Asked Questions

What is the IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate (CID 139974584) is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate.
What is the SMILES notation for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The canonical SMILES for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate is CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CC3CC4O)CCCC2)c2ccccc12.
What is the InChIKey of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The InChIKey is WPALTCAJUSMAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F4O5S2/c1-2-3-12-35-24-10-11-25(21-9-5-4-8-20(21)24)37(13-6-7-14-37)36-38(33,34)27(30,31)26(28,29)22-16-19-15-18(22)17-23(19)32/h4-5,8-11,18-19,22-23,32H,2-3,6-7,12-17H2,1H3.
What are the key properties of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate has a molecular weight of 578.69 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate is sourced from PubChem (CID 139974584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).