[1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C23H23F9O4S2 — CID 87760675

IUPAC[1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS1(c2ccc3cc(OC4CCCC4)ccc3c2)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H23F9O4S2/c24-20(25,22(28,29)30)21(26,27)23(31,32)38(33,34)36-37(11-3-4-12-37)19-10-8-15-13-18(9-7-16(15)14-19)35-17-5-1-2-6-17/h7-10,13-14,17H,1-6,11-12H2
InChIKeyWWECHVZMOQSRGH-UHFFFAOYSA-N
MW598.55 g/mol
LogP7.81
Rot. Bonds8

About [1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87760675) has the molecular formula C23H23F9O4S2 and a molecular weight of 598.55 g/mol. Its IUPAC name is [1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87760675
Molecular FormulaC23H23F9O4S2
Molecular Weight598.55 g/mol
Exact Mass598.09
IUPAC Name[1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS1(c2ccc3cc(OC4CCCC4)ccc3c2)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H23F9O4S2/c24-20(25,22(28,29)30)21(26,27)23(31,32)38(33,34)36-37(11-3-4-12-37)19-10-8-15-13-18(9-7-16(15)14-19)35-17-5-1-2-6-17/h7-10,13-14,17H,1-6,11-12H2
InChIKeyWWECHVZMOQSRGH-UHFFFAOYSA-N
XLogP7.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87760675) is [1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OS1(c2ccc3cc(OC4CCCC4)ccc3c2)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is WWECHVZMOQSRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F9O4S2/c24-20(25,22(28,29)30)21(26,27)23(31,32)38(33,34)36-37(11-3-4-12-37)19-10-8-15-13-18(9-7-16(15)14-19)35-17-5-1-2-6-17/h7-10,13-14,17H,1-6,11-12H2.
What are the key properties of [1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 598.55 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87760675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).