2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid

C12H10F15NO4S — CID 165362539

IUPAC2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCS(=O)(=O)O
InChIInChI=1S/C12H10F15NO4S/c13-6(14,2-1-5(29)28-3-4-33(30,31)32)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1-4H2,(H,28,29)(H,30,31,32)
InChIKeyOYMHNAGKAKNMTM-UHFFFAOYSA-N
MW549.25 g/mol
LogP4.14
Rot. Bonds11

About 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid

2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid (PubChem CID 165362539) has the molecular formula C12H10F15NO4S and a molecular weight of 549.25 g/mol. Its IUPAC name is 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid
PubChem CID165362539
Molecular FormulaC12H10F15NO4S
Molecular Weight549.25 g/mol
Exact Mass549.01
IUPAC Name2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCS(=O)(=O)O
InChIInChI=1S/C12H10F15NO4S/c13-6(14,2-1-5(29)28-3-4-33(30,31)32)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1-4H2,(H,28,29)(H,30,31,32)
InChIKeyOYMHNAGKAKNMTM-UHFFFAOYSA-N
XLogP4.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.25
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid?
The IUPAC name of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid (CID 165362539) is 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid is O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCS(=O)(=O)O.
What is the InChIKey of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid?
The InChIKey is OYMHNAGKAKNMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F15NO4S/c13-6(14,2-1-5(29)28-3-4-33(30,31)32)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1-4H2,(H,28,29)(H,30,31,32).
What are the key properties of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid?
2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid has a molecular weight of 549.25 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid is sourced from PubChem (CID 165362539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).