2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid

C15H4F27NO4S — CID 163324092

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid
SMILESO=C(O)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H4F27NO4S/c16-3(17,4(18,19)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)40)5(20,21)7(24,25)9(28,29)11(32,33)13(36,37)15(41,42)48(46,47)43-1-2(44)45/h43H,1H2,(H,44,45)
InChIKeyCDABNXOIEGCXMN-UHFFFAOYSA-N
MW807.21 g/mol
LogP7.13
Rot. Bonds15

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid (PubChem CID 163324092) has the molecular formula C15H4F27NO4S and a molecular weight of 807.21 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid
PubChem CID163324092
Molecular FormulaC15H4F27NO4S
Molecular Weight807.21 g/mol
Exact Mass806.94
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid
SMILESO=C(O)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H4F27NO4S/c16-3(17,4(18,19)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)40)5(20,21)7(24,25)9(28,29)11(32,33)13(36,37)15(41,42)48(46,47)43-1-2(44)45/h43H,1H2,(H,44,45)
InChIKeyCDABNXOIEGCXMN-UHFFFAOYSA-N
XLogP7.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.21
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid (CID 163324092) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid is O=C(O)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid?
The InChIKey is CDABNXOIEGCXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4F27NO4S/c16-3(17,4(18,19)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)40)5(20,21)7(24,25)9(28,29)11(32,33)13(36,37)15(41,42)48(46,47)43-1-2(44)45/h43H,1H2,(H,44,45).
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid has a molecular weight of 807.21 g/mol, XLogP of 7.13, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)acetic acid is sourced from PubChem (CID 163324092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).