1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane

C14H13F17NO2S- — CID 54395500

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane
SMILESCCCCC(CNS(=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
InChIInChI=1S/C14H14F17NO2S/c1-2-3-4-6(5-32-35(33)34)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h6,32H,2-5H2,1H3,(H,33,34)/p-1
InChIKeyUHWOJAFTRWGZHU-UHFFFAOYSA-M
MW582.30 g/mol
LogP6.19
Rot. Bonds13

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane (PubChem CID 54395500) has the molecular formula C14H13F17NO2S- and a molecular weight of 582.30 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane
PubChem CID54395500
Molecular FormulaC14H13F17NO2S-
Molecular Weight582.30 g/mol
Exact Mass582.04
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane
SMILESCCCCC(CNS(=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
InChIInChI=1S/C14H14F17NO2S/c1-2-3-4-6(5-32-35(33)34)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h6,32H,2-5H2,1H3,(H,33,34)/p-1
InChIKeyUHWOJAFTRWGZHU-UHFFFAOYSA-M
XLogP6.19
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.30
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane with MolForge

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Related Compounds

1,2,2,3,3-Pentafluoro-4-methyl-6-(sulfamoylamino)hexane
CID 53640924
6,7,7,7-Tetrafluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptan-1-amine
CID 143087546
3-[(Trifluoromethoxysulfinylamino)methyl]nonane
CID 54306790
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-[(sulfinoamino)methyl]tridecane
CID 54395501
4-[(Sulfinatoamino)methyl]nonane
CID 57421731
3,7-Dimethyl-1-(sulfinatoamino)octane
CID 57421747

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane (CID 54395500) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane is CCCCC(CNS(=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.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane?
The InChIKey is UHWOJAFTRWGZHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F17NO2S/c1-2-3-4-6(5-32-35(33)34)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h6,32H,2-5H2,1H3,(H,33,34)/p-1.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane has a molecular weight of 582.30 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane is sourced from PubChem (CID 54395500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).