2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid

C8H6F11NO4S — CID 139596548

IUPAC2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F11NO4S/c1-20(2-3(21)22)25(23,24)8(18,19)6(13,14)4(9,10)5(11,12)7(15,16)17/h2H2,1H3,(H,21,22)
InChIKeyPCJKVWPGABCQGW-UHFFFAOYSA-N
MW421.18 g/mol
LogP2.39
Rot. Bonds7

About 2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid

2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid (PubChem CID 139596548) has the molecular formula C8H6F11NO4S and a molecular weight of 421.18 g/mol. Its IUPAC name is 2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid
PubChem CID139596548
Molecular FormulaC8H6F11NO4S
Molecular Weight421.18 g/mol
Exact Mass420.98
IUPAC Name2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F11NO4S/c1-20(2-3(21)22)25(23,24)8(18,19)6(13,14)4(9,10)5(11,12)7(15,16)17/h2H2,1H3,(H,21,22)
InChIKeyPCJKVWPGABCQGW-UHFFFAOYSA-N
XLogP2.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.18
LogP ≤ 52.39
H-Bond Donors ≤ 51
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-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid (CID 139596548) is 2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid is CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid?
The InChIKey is PCJKVWPGABCQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F11NO4S/c1-20(2-3(21)22)25(23,24)8(18,19)6(13,14)4(9,10)5(11,12)7(15,16)17/h2H2,1H3,(H,21,22).
What are the key properties of 2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid?
2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid has a molecular weight of 421.18 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid is sourced from PubChem (CID 139596548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).