naphthalen-2-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C18H7F17O3S — CID 102516579

IUPACnaphthalen-2-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1)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/C18H7F17O3S/c19-11(20,13(23,24)15(27,28)17(31,32)33)12(21,22)14(25,26)16(29,30)18(34,35)39(36,37)38-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChIKeyYUVVLLSQLIXABI-UHFFFAOYSA-N
MW626.28 g/mol
LogP7.52
Rot. Bonds9

About naphthalen-2-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

naphthalen-2-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 102516579) has the molecular formula C18H7F17O3S and a molecular weight of 626.28 g/mol. Its IUPAC name is naphthalen-2-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Namenaphthalen-2-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID102516579
Molecular FormulaC18H7F17O3S
Molecular Weight626.28 g/mol
Exact Mass625.98
IUPAC Namenaphthalen-2-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1)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/C18H7F17O3S/c19-11(20,13(23,24)15(27,28)17(31,32)33)12(21,22)14(25,26)16(29,30)18(34,35)39(36,37)38-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChIKeyYUVVLLSQLIXABI-UHFFFAOYSA-N
XLogP7.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.28
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-Naphthyl trifluoromethanesulfonate
CID 378884
(S)-(+)-1,1'-Bi-2-naphthol bis(trifluoromethanesulfonate)
CID 389883
Naphtho[1,2-E][1,2]Oxathiine 3,3-Dioxide
CID 71719377
Naphthalen-2-yl sulfamate
CID 21149346
2-Naphthyl Trifluoromethanesulfonate
CID 4546341
4-Biphenylyl Trifluoromethanesulfonate
CID 11077493
Naphthalen-2-yl 2-phenylethenesulfonate
CID 6058603
2-Naphthyl p-Toluenesulfonate
CID 221859
Naphthalen-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 429739
1-(Trimethylsilyl)-2-naphthyl Trifluoromethanesulfonate
CID 11078565
Fluorosulfuric acid, 1-naphthalenyl ester
CID 14897549
1,5-Naphthalenebis(trifluoromethanesulfonate)
CID 14976571

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-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 naphthalen-2-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 102516579) is naphthalen-2-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 naphthalen-2-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 naphthalen-2-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)(Oc1ccc2ccccc2c1)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 naphthalen-2-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is YUVVLLSQLIXABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7F17O3S/c19-11(20,13(23,24)15(27,28)17(31,32)33)12(21,22)14(25,26)16(29,30)18(34,35)39(36,37)38-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H.
What are the key properties of naphthalen-2-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
naphthalen-2-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 626.28 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-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 102516579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).