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

C14H4F25NO4S — CID 163324091

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)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)F
InChIInChI=1S/C14H4F25NO4S/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)45(43,44)40-1-2(41)42/h40H,1H2,(H,41,42)
InChIKeyVJLSCYAVRSJKAY-UHFFFAOYSA-N
MW757.21 g/mol
LogP6.50
Rot. Bonds14

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

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)acetic acid (PubChem CID 163324091) has the molecular formula C14H4F25NO4S and a molecular weight of 757.21 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)acetic acid
PubChem CID163324091
Molecular FormulaC14H4F25NO4S
Molecular Weight757.21 g/mol
Exact Mass756.95
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)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)F
InChIInChI=1S/C14H4F25NO4S/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)45(43,44)40-1-2(41)42/h40H,1H2,(H,41,42)
InChIKeyVJLSCYAVRSJKAY-UHFFFAOYSA-N
XLogP6.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.21
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

Perfluorooctane sulfonamidoacetic acid
CID 10507011
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid
CID 54479698
(Perfluorobutyl) sulfonamido acetic acid
CID 10784527
2-(1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentylsulfonylamino)acetic acid
CID 21267707
FHxSAA
CID 139596791
Perfluoroheptane sulfonamido acetic acid
CID 139595852
N-[(Perfluorooctyl)sulfonyl]glycine potassium salt (1:1)
CID 138396487
Perfluorooctanesulfonamidoacetic acid
CID 139895310
Perfluorodecane sulfonamido acetic acid
CID 21267714
2-[Fluoro(perfluorooctylsulfonyl)amino]acetic acid
CID 91011461
N-[(Perfluoroethyl)sulfonyl]glycine
CID 163324087
N-[(Perfluoropropyl)sulfonyl]glycine
CID 163324088

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)acetic acid?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)acetic acid (CID 163324091) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)acetic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)acetic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)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)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)acetic acid?
The InChIKey is VJLSCYAVRSJKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F25NO4S/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)45(43,44)40-1-2(41)42/h40H,1H2,(H,41,42).
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)acetic acid?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)acetic acid has a molecular weight of 757.21 g/mol, XLogP of 6.50, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)acetic acid is sourced from PubChem (CID 163324091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).