[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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

C27H23F17O6S2 — CID 87603896

IUPAC[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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
SMILESCC(C)(C)OC(=O)Oc1ccc(S2(OS(=O)(=O)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)CCCC2)c2ccccc12
InChIInChI=1S/C27H23F17O6S2/c1-19(2,3)49-18(45)48-16-10-11-17(15-9-5-4-8-14(15)16)51(12-6-7-13-51)50-52(46,47)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h4-5,8-11H,6-7,12-13H2,1-3H3
InChIKeyGQQOSGFVCOSHAG-UHFFFAOYSA-N
MW830.57 g/mol
LogP10.34
Rot. Bonds11

About [1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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 87603896) has the molecular formula C27H23F17O6S2 and a molecular weight of 830.57 g/mol. Its IUPAC name is [1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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 CID87603896
Molecular FormulaC27H23F17O6S2
Molecular Weight830.57 g/mol
Exact Mass830.07
IUPAC Name[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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
SMILESCC(C)(C)OC(=O)Oc1ccc(S2(OS(=O)(=O)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)CCCC2)c2ccccc12
InChIInChI=1S/C27H23F17O6S2/c1-19(2,3)49-18(45)48-16-10-11-17(15-9-5-4-8-14(15)16)51(12-6-7-13-51)50-52(46,47)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h4-5,8-11H,6-7,12-13H2,1-3H3
InChIKeyGQQOSGFVCOSHAG-UHFFFAOYSA-N
XLogP10.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.57
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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 87603896) is [1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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 CC(C)(C)OC(=O)Oc1ccc(S2(OS(=O)(=O)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)CCCC2)c2ccccc12.
What is the InChIKey of [1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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 GQQOSGFVCOSHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F17O6S2/c1-19(2,3)49-18(45)48-16-10-11-17(15-9-5-4-8-14(15)16)51(12-6-7-13-51)50-52(46,47)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h4-5,8-11H,6-7,12-13H2,1-3H3.
What are the key properties of [1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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 830.57 g/mol, XLogP of 10.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-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 87603896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).