[1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate

C26H22F8O6S2 — CID 87339595

IUPAC[1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(c2cccc3ccccc23)CCC(OCC(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C26H22F8O6S2/c27-24(28,29)16-38-19-13-14-41(15-19,21-12-6-10-17-7-4-5-11-20(17)21)40-42(36,37)26(33,34)23(25(30,31)32)39-22(35)18-8-2-1-3-9-18/h1-12,19,23H,13-16H2
InChIKeyUQMALXGBNDADGE-UHFFFAOYSA-N
MW646.57 g/mol
LogP7.00
Rot. Bonds9

About [1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate

[1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate (PubChem CID 87339595) has the molecular formula C26H22F8O6S2 and a molecular weight of 646.57 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate
PubChem CID87339595
Molecular FormulaC26H22F8O6S2
Molecular Weight646.57 g/mol
Exact Mass646.07
IUPAC Name[1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(c2cccc3ccccc23)CCC(OCC(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C26H22F8O6S2/c27-24(28,29)16-38-19-13-14-41(15-19,21-12-6-10-17-7-4-5-11-20(17)21)40-42(36,37)26(33,34)23(25(30,31)32)39-22(35)18-8-2-1-3-9-18/h1-12,19,23H,13-16H2
InChIKeyUQMALXGBNDADGE-UHFFFAOYSA-N
XLogP7.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.57
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate (CID 87339595) is [1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(c2cccc3ccccc23)CCC(OCC(F)(F)F)C1)c1ccccc1.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate?
The InChIKey is UQMALXGBNDADGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F8O6S2/c27-24(28,29)16-38-19-13-14-41(15-19,21-12-6-10-17-7-4-5-11-20(17)21)40-42(36,37)26(33,34)23(25(30,31)32)39-22(35)18-8-2-1-3-9-18/h1-12,19,23H,13-16H2.
What are the key properties of [1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate?
[1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate has a molecular weight of 646.57 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate is sourced from PubChem (CID 87339595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).