sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate

C10HF19NNaO4S — CID 139895309

IUPACsodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate
SMILESO=C([O-])C(F)(F)NS(=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)F.[Na+]
InChIInChI=1S/C10H2F19NO4S.Na/c11-2(12,1(31)32)30-35(33,34)10(28,29)8(23,24)6(19,20)4(15,16)3(13,14)5(17,18)7(21,22)9(25,26)27;/h30H,(H,31,32);/q;+1/p-1
InChIKeyOQYZMECAQZJGHP-UHFFFAOYSA-M
MW615.14 g/mol
LogP0.22
Rot. Bonds10

About sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate

sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate (PubChem CID 139895309) has the molecular formula C10HF19NNaO4S and a molecular weight of 615.14 g/mol. Its IUPAC name is sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate.

Molecular Properties

Compound Namesodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate
PubChem CID139895309
Molecular FormulaC10HF19NNaO4S
Molecular Weight615.14 g/mol
Exact Mass614.92
IUPAC Namesodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate
SMILESO=C([O-])C(F)(F)NS(=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)F.[Na+]
InChIInChI=1S/C10H2F19NO4S.Na/c11-2(12,1(31)32)30-35(33,34)10(28,29)8(23,24)6(19,20)4(15,16)3(13,14)5(17,18)7(21,22)9(25,26)27;/h30H,(H,31,32);/q;+1/p-1
InChIKeyOQYZMECAQZJGHP-UHFFFAOYSA-M
XLogP0.22
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.14
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate?
The IUPAC name of sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate (CID 139895309) is sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate.
What is the SMILES notation for sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate?
The canonical SMILES for sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate is O=C([O-])C(F)(F)NS(=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)F.[Na+].
What is the InChIKey of sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate?
The InChIKey is OQYZMECAQZJGHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H2F19NO4S.Na/c11-2(12,1(31)32)30-35(33,34)10(28,29)8(23,24)6(19,20)4(15,16)3(13,14)5(17,18)7(21,22)9(25,26)27;/h30H,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate?
sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate has a molecular weight of 615.14 g/mol, XLogP of 0.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate is sourced from PubChem (CID 139895309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).