sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride

C22H24ClFNNaO4S — CID 173352698

IUPACsodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride
SMILESO=C(O)CC/C=C\CC1CCN(S(=O)(=O)c2ccc(F)cc2)C1c1ccc(Cl)cc1.[H-].[Na+]
InChIInChI=1S/C22H23ClFNO4S.Na.H/c23-18-8-6-17(7-9-18)22-16(4-2-1-3-5-21(26)27)14-15-25(22)30(28,29)20-12-10-19(24)11-13-20;;/h1-2,6-13,16,22H,3-5,14-15H2,(H,26,27);;/q;+1;-1/b2-1-;;
InChIKeyNDBXYTJJKQLWMU-UAIGNFCESA-N
MW475.95 g/mol
LogP2.16
Rot. Bonds8

About sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride

sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride (PubChem CID 173352698) has the molecular formula C22H24ClFNNaO4S and a molecular weight of 475.95 g/mol. Its IUPAC name is sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride.

Molecular Properties

Compound Namesodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride
PubChem CID173352698
Molecular FormulaC22H24ClFNNaO4S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Namesodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride
SMILESO=C(O)CC/C=C\CC1CCN(S(=O)(=O)c2ccc(F)cc2)C1c1ccc(Cl)cc1.[H-].[Na+]
InChIInChI=1S/C22H23ClFNO4S.Na.H/c23-18-8-6-17(7-9-18)22-16(4-2-1-3-5-21(26)27)14-15-25(22)30(28,29)20-12-10-19(24)11-13-20;;/h1-2,6-13,16,22H,3-5,14-15H2,(H,26,27);;/q;+1;-1/b2-1-;;
InChIKeyNDBXYTJJKQLWMU-UAIGNFCESA-N
XLogP2.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride?
The IUPAC name of sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride (CID 173352698) is sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride.
What is the SMILES notation for sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride?
The canonical SMILES for sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride is O=C(O)CC/C=C\CC1CCN(S(=O)(=O)c2ccc(F)cc2)C1c1ccc(Cl)cc1.[H-].[Na+].
What is the InChIKey of sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride?
The InChIKey is NDBXYTJJKQLWMU-UAIGNFCESA-N. The full InChI is InChI=1S/C22H23ClFNO4S.Na.H/c23-18-8-6-17(7-9-18)22-16(4-2-1-3-5-21(26)27)14-15-25(22)30(28,29)20-12-10-19(24)11-13-20;;/h1-2,6-13,16,22H,3-5,14-15H2,(H,26,27);;/q;+1;-1/b2-1-;;.
What are the key properties of sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride?
sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride has a molecular weight of 475.95 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride is sourced from PubChem (CID 173352698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).