sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate

C10H11F9NNaO4S — CID 58963603

IUPACsodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate
SMILESCCN(CC(=O)[O-])S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C10H12F9NO4S.Na/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);/q;+1/p-1
InChIKeyYRWQMDXOKBGGHG-UHFFFAOYSA-M
MW435.24 g/mol
LogP-1.75
Rot. Bonds9

About sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate

sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate (PubChem CID 58963603) has the molecular formula C10H11F9NNaO4S and a molecular weight of 435.24 g/mol. Its IUPAC name is sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate.

Molecular Properties

Compound Namesodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate
PubChem CID58963603
Molecular FormulaC10H11F9NNaO4S
Molecular Weight435.24 g/mol
Exact Mass435.02
IUPAC Namesodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate
SMILESCCN(CC(=O)[O-])S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C10H12F9NO4S.Na/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);/q;+1/p-1
InChIKeyYRWQMDXOKBGGHG-UHFFFAOYSA-M
XLogP-1.75
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 5-1.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate?
The IUPAC name of sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate (CID 58963603) is sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate.
What is the SMILES notation for sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate?
The canonical SMILES for sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate is CCN(CC(=O)[O-])S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate?
The InChIKey is YRWQMDXOKBGGHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12F9NO4S.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate?
sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate has a molecular weight of 435.24 g/mol, XLogP of -1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[ethyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]acetate is sourced from PubChem (CID 58963603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).