[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C22H23F9O4S2 — CID 57482968

IUPAC[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC2)c2ccccc12
InChIInChI=1S/C22H23F9O4S2/c1-2-3-12-34-17-10-11-18(16-9-5-4-8-15(16)17)36(13-6-7-14-36)35-37(32,33)22(30,31)20(25,26)19(23,24)21(27,28)29/h4-5,8-11H,2-3,6-7,12-14H2,1H3
InChIKeyYKZCTYHVSXPIAJ-UHFFFAOYSA-N
MW586.54 g/mol
LogP7.66
Rot. Bonds10

About [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 57482968) has the molecular formula C22H23F9O4S2 and a molecular weight of 586.54 g/mol. Its IUPAC name is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID57482968
Molecular FormulaC22H23F9O4S2
Molecular Weight586.54 g/mol
Exact Mass586.09
IUPAC Name[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC2)c2ccccc12
InChIInChI=1S/C22H23F9O4S2/c1-2-3-12-34-17-10-11-18(16-9-5-4-8-15(16)17)36(13-6-7-14-36)35-37(32,33)22(30,31)20(25,26)19(23,24)21(27,28)29/h4-5,8-11H,2-3,6-7,12-14H2,1H3
InChIKeyYKZCTYHVSXPIAJ-UHFFFAOYSA-N
XLogP7.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 57482968) is [1-(4-butoxynaphthalen-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-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC2)c2ccccc12.
What is the InChIKey of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is YKZCTYHVSXPIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F9O4S2/c1-2-3-12-34-17-10-11-18(16-9-5-4-8-15(16)17)36(13-6-7-14-36)35-37(32,33)22(30,31)20(25,26)19(23,24)21(27,28)29/h4-5,8-11H,2-3,6-7,12-14H2,1H3.
What are the key properties of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 586.54 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 57482968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).