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

C14H14F17NO2S — CID 54395501

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinoamino)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)
InChIKeyUHWOJAFTRWGZHU-UHFFFAOYSA-N
MW583.30 g/mol
LogP6.53
Rot. Bonds13

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

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinoamino)methyl]tridecane (PubChem CID 54395501) has the molecular formula C14H14F17NO2S and a molecular weight of 583.30 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-[(sulfinoamino)methyl]tridecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinoamino)methyl]tridecane
PubChem CID54395501
Molecular FormulaC14H14F17NO2S
Molecular Weight583.30 g/mol
Exact Mass583.05
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinoamino)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)
InChIKeyUHWOJAFTRWGZHU-UHFFFAOYSA-N
XLogP6.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.30
LogP ≤ 56.53
H-Bond Donors ≤ 52
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

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-[(sulfinatoamino)methyl]tridecane
CID 54395500
3-Methyldecan-1-amine;trifluoromethanesulfonic acid
CID 173921561
3-Methyldodecan-1-amine;trifluoromethanesulfonic acid
CID 173921768
3-[(Trifluoromethoxysulfinylamino)methyl]nonane
CID 54306790
4-[(Sulfinoamino)methyl]nonane
CID 57421732
3,7-Dimethyl-1-(sulfinoamino)octane
CID 57421748

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-[(sulfinoamino)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-[(sulfinoamino)methyl]tridecane (CID 54395501) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinoamino)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-[(sulfinoamino)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-[(sulfinoamino)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-[(sulfinoamino)methyl]tridecane?
The InChIKey is UHWOJAFTRWGZHU-UHFFFAOYSA-N. 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).
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-[(sulfinoamino)methyl]tridecane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[(sulfinoamino)methyl]tridecane has a molecular weight of 583.30 g/mol, XLogP of 6.53, 13 rotatable bonds, 2 hydrogen bond donors, and 1 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-[(sulfinoamino)methyl]tridecane is sourced from PubChem (CID 54395501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).