[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C29H21F17O4S2 — CID 87603892

IUPAC[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)(OS1(c2ccc(OCc3ccccc3)c3ccccc23)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H21F17O4S2/c30-22(31,24(34,35)26(38,39)28(42,43)44)23(32,33)25(36,37)27(40,41)29(45,46)52(47,48)50-51(14-6-7-15-51)21-13-12-20(18-10-4-5-11-19(18)21)49-16-17-8-2-1-3-9-17/h1-5,8-13H,6-7,14-16H2
InChIKeyYRJUCNKQPXJBPW-UHFFFAOYSA-N
MW820.58 g/mol
LogP10.60
Rot. Bonds13

About [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 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-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 87603892) has the molecular formula C29H21F17O4S2 and a molecular weight of 820.58 g/mol. Its IUPAC name is [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID87603892
Molecular FormulaC29H21F17O4S2
Molecular Weight820.58 g/mol
Exact Mass820.06
IUPAC Name[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)(OS1(c2ccc(OCc3ccccc3)c3ccccc23)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H21F17O4S2/c30-22(31,24(34,35)26(38,39)28(42,43)44)23(32,33)25(36,37)27(40,41)29(45,46)52(47,48)50-51(14-6-7-15-51)21-13-12-20(18-10-4-5-11-19(18)21)49-16-17-8-2-1-3-9-17/h1-5,8-13H,6-7,14-16H2
InChIKeyYRJUCNKQPXJBPW-UHFFFAOYSA-N
XLogP10.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.58
LogP ≤ 510.60
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] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 87603892) is [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is O=S(=O)(OS1(c2ccc(OCc3ccccc3)c3ccccc23)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is YRJUCNKQPXJBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F17O4S2/c30-22(31,24(34,35)26(38,39)28(42,43)44)23(32,33)25(36,37)27(40,41)29(45,46)52(47,48)50-51(14-6-7-15-51)21-13-12-20(18-10-4-5-11-19(18)21)49-16-17-8-2-1-3-9-17/h1-5,8-13H,6-7,14-16H2.
What are the key properties of [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 820.58 g/mol, XLogP of 10.60, 13 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] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 87603892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).