4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid

C13H14F13NO5S — CID 143018756

IUPAC4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)NC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F13NO5S/c14-8(15,4-3-6(28)27-33(31,32)5-1-2-7(29)30)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27-28H,1-5H2,(H,29,30)
InChIKeyLTAGRRKEFXRKBQ-UHFFFAOYSA-N
MW543.30 g/mol
LogP3.61
Rot. Bonds13

About 4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid

4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid (PubChem CID 143018756) has the molecular formula C13H14F13NO5S and a molecular weight of 543.30 g/mol. Its IUPAC name is 4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid
PubChem CID143018756
Molecular FormulaC13H14F13NO5S
Molecular Weight543.30 g/mol
Exact Mass543.04
IUPAC Name4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)NC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F13NO5S/c14-8(15,4-3-6(28)27-33(31,32)5-1-2-7(29)30)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27-28H,1-5H2,(H,29,30)
InChIKeyLTAGRRKEFXRKBQ-UHFFFAOYSA-N
XLogP3.61
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.30
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid?
The IUPAC name of 4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid (CID 143018756) is 4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid?
The canonical SMILES for 4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid is O=C(O)CCCS(=O)(=O)NC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid?
The InChIKey is LTAGRRKEFXRKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F13NO5S/c14-8(15,4-3-6(28)27-33(31,32)5-1-2-7(29)30)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27-28H,1-5H2,(H,29,30).
What are the key properties of 4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid?
4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid has a molecular weight of 543.30 g/mol, XLogP of 3.61, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid is sourced from PubChem (CID 143018756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).