2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid

C13H14F13NO5S — CID 163324714

IUPAC2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid
SMILESO=C(O)CNCC(O)CS(=O)(=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(15,1-2-33(31,32)5-6(28)3-27-4-7(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)
InChIKeyOYKPFQGRSPXSQO-UHFFFAOYSA-N
MW543.30 g/mol
LogP2.57
Rot. Bonds13

About 2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid

2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid (PubChem CID 163324714) has the molecular formula C13H14F13NO5S and a molecular weight of 543.30 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid
PubChem CID163324714
Molecular FormulaC13H14F13NO5S
Molecular Weight543.30 g/mol
Exact Mass543.04
IUPAC Name2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid
SMILESO=C(O)CNCC(O)CS(=O)(=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(15,1-2-33(31,32)5-6(28)3-27-4-7(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)
InChIKeyOYKPFQGRSPXSQO-UHFFFAOYSA-N
XLogP2.57
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.30
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid?
The IUPAC name of 2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid (CID 163324714) is 2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid?
The canonical SMILES for 2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid is O=C(O)CNCC(O)CS(=O)(=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 2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid?
The InChIKey is OYKPFQGRSPXSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F13NO5S/c14-8(15,1-2-33(31,32)5-6(28)3-27-4-7(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 2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid?
2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid has a molecular weight of 543.30 g/mol, XLogP of 2.57, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propyl]amino]acetic acid is sourced from PubChem (CID 163324714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).