2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid

C12H4F21NO4S — CID 21267714

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)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)F
InChIInChI=1S/C12H4F21NO4S/c13-3(14,5(17,18)7(21,22)9(25,26)11(29,30)31)4(15,16)6(19,20)8(23,24)10(27,28)12(32,33)39(37,38)34-1-2(35)36/h34H,1H2,(H,35,36)
InChIKeyCBOGALGRPGINMW-UHFFFAOYSA-N
MW657.19 g/mol
LogP5.23
Rot. Bonds12

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid (PubChem CID 21267714) has the molecular formula C12H4F21NO4S and a molecular weight of 657.19 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid
PubChem CID21267714
Molecular FormulaC12H4F21NO4S
Molecular Weight657.19 g/mol
Exact Mass656.95
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)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)F
InChIInChI=1S/C12H4F21NO4S/c13-3(14,5(17,18)7(21,22)9(25,26)11(29,30)31)4(15,16)6(19,20)8(23,24)10(27,28)12(32,33)39(37,38)34-1-2(35)36/h34H,1H2,(H,35,36)
InChIKeyCBOGALGRPGINMW-UHFFFAOYSA-N
XLogP5.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.19
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid (CID 21267714) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)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)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid?
The InChIKey is CBOGALGRPGINMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F21NO4S/c13-3(14,5(17,18)7(21,22)9(25,26)11(29,30)31)4(15,16)6(19,20)8(23,24)10(27,28)12(32,33)39(37,38)34-1-2(35)36/h34H,1H2,(H,35,36).
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid has a molecular weight of 657.19 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)acetic acid is sourced from PubChem (CID 21267714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).