sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate

C8H4F13NaS — CID 101489240

IUPACsodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[S-].[Na+]
InChIInChI=1S/C8H5F13S.Na/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h22H,1-2H2;/q;+1/p-1
InChIKeyALBLAPIBIMLGEH-UHFFFAOYSA-M
MW402.15 g/mol
LogP1.67
Rot. Bonds6

About sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate

sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate (PubChem CID 101489240) has the molecular formula C8H4F13NaS and a molecular weight of 402.15 g/mol. Its IUPAC name is sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate.

Molecular Properties

Compound Namesodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate
PubChem CID101489240
Molecular FormulaC8H4F13NaS
Molecular Weight402.15 g/mol
Exact Mass401.97
IUPAC Namesodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[S-].[Na+]
InChIInChI=1S/C8H5F13S.Na/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h22H,1-2H2;/q;+1/p-1
InChIKeyALBLAPIBIMLGEH-UHFFFAOYSA-M
XLogP1.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.15
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide
CID 23721151
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 175519012
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-amine
CID 154642605
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-amine
CID 2783341
trichloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silane
CID 2782914
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-20-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)icosane
CID 163324947
ethane;trichloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)silane
CID 91160276
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 163325065
sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate
CID 138394806

Frequently Asked Questions

What is the IUPAC name of sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate?
The IUPAC name of sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate (CID 101489240) is sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate.
What is the SMILES notation for sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate?
The canonical SMILES for sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[S-].[Na+].
What is the InChIKey of sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate?
The InChIKey is ALBLAPIBIMLGEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F13S.Na/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h22H,1-2H2;/q;+1/p-1.
What are the key properties of sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate?
sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate has a molecular weight of 402.15 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate is sourced from PubChem (CID 101489240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).