2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid

C10H12F9NO4S — CID 58963604

IUPAC2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F9NO4S/c1-2-20(5-6(21)22)25(23,24)4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-5H2,1H3,(H,21,22)
InChIKeyRUSWZSKVKFMJKR-UHFFFAOYSA-N
MW413.26 g/mol
LogP2.58
Rot. Bonds9

About 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid

2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid (PubChem CID 58963604) has the molecular formula C10H12F9NO4S and a molecular weight of 413.26 g/mol. Its IUPAC name is 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid
PubChem CID58963604
Molecular FormulaC10H12F9NO4S
Molecular Weight413.26 g/mol
Exact Mass413.03
IUPAC Name2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F9NO4S/c1-2-20(5-6(21)22)25(23,24)4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-5H2,1H3,(H,21,22)
InChIKeyRUSWZSKVKFMJKR-UHFFFAOYSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.58
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-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid (CID 58963604) is 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid is CCN(CC(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid?
The InChIKey is RUSWZSKVKFMJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F9NO4S/c1-2-20(5-6(21)22)25(23,24)4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-5H2,1H3,(H,21,22).
What are the key properties of 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid?
2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid has a molecular weight of 413.26 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetic acid is sourced from PubChem (CID 58963604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).