2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid

C22H26F6O4S2 — CID 158141868

IUPAC2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CCCCOc1ccc(C2CCCS2)c2ccccc12
InChIInChI=1S/C18H22OS.C4H4F6O3S/c1-2-3-12-19-17-11-10-16(18-9-6-13-20-18)14-7-4-5-8-15(14)17;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3;1H3,(H,11,12,13)
InChIKeyFUAQIWASHAOHAM-UHFFFAOYSA-N
MW532.57 g/mol
LogP7.34
Rot. Bonds8

About 2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid

2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid (PubChem CID 158141868) has the molecular formula C22H26F6O4S2 and a molecular weight of 532.57 g/mol. Its IUPAC name is 2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid
PubChem CID158141868
Molecular FormulaC22H26F6O4S2
Molecular Weight532.57 g/mol
Exact Mass532.12
IUPAC Name2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CCCCOc1ccc(C2CCCS2)c2ccccc12
InChIInChI=1S/C18H22OS.C4H4F6O3S/c1-2-3-12-19-17-11-10-16(18-9-6-13-20-18)14-7-4-5-8-15(14)17;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3;1H3,(H,11,12,13)
InChIKeyFUAQIWASHAOHAM-UHFFFAOYSA-N
XLogP7.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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
2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)(1,1'-biphenyl)-3-methanol
CID 59342556
5-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 9830557
6-(4-hydroxyphenyl)-5-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 9874143
3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 11451503
6-(4-hydroxyphenyl)-5-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 17958262
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-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350207

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid?
The IUPAC name of 2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid (CID 158141868) is 2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid.
What is the SMILES notation for 2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid?
The canonical SMILES for 2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CCCCOc1ccc(C2CCCS2)c2ccccc12.
What is the InChIKey of 2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid?
The InChIKey is FUAQIWASHAOHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS.C4H4F6O3S/c1-2-3-12-19-17-11-10-16(18-9-6-13-20-18)14-7-4-5-8-15(14)17;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3;1H3,(H,11,12,13).
What are the key properties of 2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid?
2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid has a molecular weight of 532.57 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxynaphthalen-1-yl)thiolane;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid is sourced from PubChem (CID 158141868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).