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

C25H21F9O4S2 — CID 87602803

IUPAC[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS1(c2ccc(OCc3ccccc3)c3ccccc23)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H21F9O4S2/c26-22(27,24(30,31)32)23(28,29)25(33,34)40(35,36)38-39(14-6-7-15-39)21-13-12-20(18-10-4-5-11-19(18)21)37-16-17-8-2-1-3-9-17/h1-5,8-13H,6-7,14-16H2
InChIKeyMEWUJABSJWGTNC-UHFFFAOYSA-N
MW620.56 g/mol
LogP8.06
Rot. Bonds9

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

[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87602803) has the molecular formula C25H21F9O4S2 and a molecular weight of 620.56 g/mol. Its IUPAC name is [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87602803
Molecular FormulaC25H21F9O4S2
Molecular Weight620.56 g/mol
Exact Mass620.07
IUPAC Name[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS1(c2ccc(OCc3ccccc3)c3ccccc23)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H21F9O4S2/c26-22(27,24(30,31)32)23(28,29)25(33,34)40(35,36)38-39(14-6-7-15-39)21-13-12-20(18-10-4-5-11-19(18)21)37-16-17-8-2-1-3-9-17/h1-5,8-13H,6-7,14-16H2
InChIKeyMEWUJABSJWGTNC-UHFFFAOYSA-N
XLogP8.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 58.06
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-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87602803) is [1-(4-phenylmethoxynaphthalen-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-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OS1(c2ccc(OCc3ccccc3)c3ccccc23)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is MEWUJABSJWGTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F9O4S2/c26-22(27,24(30,31)32)23(28,29)25(33,34)40(35,36)38-39(14-6-7-15-39)21-13-12-20(18-10-4-5-11-19(18)21)37-16-17-8-2-1-3-9-17/h1-5,8-13H,6-7,14-16H2.
What are the key properties of [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 620.56 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87602803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).