sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate

C15H5F16N2NaO4S — CID 129185121

IUPACsodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate
SMILESO=C(Nc1ccc(S(=O)(=O)[O-])cc1)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[Na+]
InChIInChI=1S/C15H6F16N2O4S.Na/c16-8(12(23,24)25,7(34)32-5-1-3-6(4-2-5)38(35,36)37)13(26,27)33-14(28,29)10(19,20)9(17,18)11(21,22)15(33,30)31;/h1-4H,(H,32,34)(H,35,36,37);/q;+1/p-1
InChIKeyMZEZMPVKXGJTSK-UHFFFAOYSA-M
MW636.24 g/mol
LogP1.80
Rot. Bonds5

About sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate

sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate (PubChem CID 129185121) has the molecular formula C15H5F16N2NaO4S and a molecular weight of 636.24 g/mol. Its IUPAC name is sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate
PubChem CID129185121
Molecular FormulaC15H5F16N2NaO4S
Molecular Weight636.24 g/mol
Exact Mass635.96
IUPAC Namesodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate
SMILESO=C(Nc1ccc(S(=O)(=O)[O-])cc1)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[Na+]
InChIInChI=1S/C15H6F16N2O4S.Na/c16-8(12(23,24)25,7(34)32-5-1-3-6(4-2-5)38(35,36)37)13(26,27)33-14(28,29)10(19,20)9(17,18)11(21,22)15(33,30)31;/h1-4H,(H,32,34)(H,35,36,37);/q;+1/p-1
InChIKeyMZEZMPVKXGJTSK-UHFFFAOYSA-M
XLogP1.80
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate with MolForge

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Related Compounds

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sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate
CID 130238272
sodium 4-[(2-bromoacetyl)amino]benzenesulfonate
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CID 3320173
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
N-[4-(benzenesulfonyl)phenyl]-2,2,2-trifluoroacetamide
CID 131852564
potassium 4-(carbamothioylamino)benzenesulfonate
CID 119026270
1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
CID 19433219
4-(2,2,3,3-tetrafluoropropanoylamino)benzenesulfonyl chloride
CID 114032743
trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate
CID 59078010
4-[(2,2,2-trifluoroacetyl)amino]phenolate
CID 171407160

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate?
The IUPAC name of sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate (CID 129185121) is sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate.
What is the SMILES notation for sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate?
The canonical SMILES for sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate is O=C(Nc1ccc(S(=O)(=O)[O-])cc1)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[Na+].
What is the InChIKey of sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate?
The InChIKey is MZEZMPVKXGJTSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H6F16N2O4S.Na/c16-8(12(23,24)25,7(34)32-5-1-3-6(4-2-5)38(35,36)37)13(26,27)33-14(28,29)10(19,20)9(17,18)11(21,22)15(33,30)31;/h1-4H,(H,32,34)(H,35,36,37);/q;+1/p-1.
What are the key properties of sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate?
sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate has a molecular weight of 636.24 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate is sourced from PubChem (CID 129185121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).