sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid

C7HF15NaO2S+ — CID 20977184

IUPACsodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid
SMILESO=S(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C7HF15O2S.Na/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)25(23)24;/h(H,23,24);/q;+1
InChIKeyOEIUCKZRGRKVRL-UHFFFAOYSA-N
MW457.11 g/mol
LogP1.54
Rot. Bonds6

About sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid

sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid (PubChem CID 20977184) has the molecular formula C7HF15NaO2S+ and a molecular weight of 457.11 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid
PubChem CID20977184
Molecular FormulaC7HF15NaO2S+
Molecular Weight457.11 g/mol
Exact Mass456.93
IUPAC Namesodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid
SMILESO=S(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C7HF15O2S.Na/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)25(23)24;/h(H,23,24);/q;+1
InChIKeyOEIUCKZRGRKVRL-UHFFFAOYSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.11
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 170845218
CID 170845218
1,1,2,2,3,3,3-heptafluoropropane-1-sulfinic acid
CID 22186452
1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid
CID 162554930
1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid
CID 87602942
zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)
CID 135315333
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,3,3,3-heptafluoropropane-2-sulfinic acid
CID 12522022
CID 131886742
CID 131886742
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
CID 172708323
1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid
CID 89288958
N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfinamide
CID 141088461

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid?
The IUPAC name of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid (CID 20977184) is sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid.
What is the SMILES notation for sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid?
The canonical SMILES for sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid is O=S(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid?
The InChIKey is OEIUCKZRGRKVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF15O2S.Na/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)25(23)24;/h(H,23,24);/q;+1.
What are the key properties of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid?
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid has a molecular weight of 457.11 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid is sourced from PubChem (CID 20977184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).