sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride

C23H23ClNNaO7S — CID 173221315

About sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride

sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride (PubChem CID 173221315) has the molecular formula C23H23ClNNaO7S and a molecular weight of 515.95 g/mol. Its IUPAC name is sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride.

Molecular Properties

• Compound Name: sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride
• PubChem CID: 173221315
• Molecular Formula: C23H23ClNNaO7S
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.08
• IUPAC Name: sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride
• SMILES: C[C@@](O)(NCCOc1ccc(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1)c1cccc(Cl)c1.[H-].[Na+]
• InChI: InChI=1S/C23H22ClNO7S.Na.H/c1-23(29,15-3-2-4-16(24)13-15)25-11-12-32-17-5-7-18(8-6-17)33(30,31)19-9-10-21(26)20(14-19)22(27)28;;/h2-10,13-14,25-26,29H,11-12H2,1H3,(H,27,28);;/q;+1;-1/t23-;;/m0../s1
• InChIKey: RIRYLVFCUJIACU-IFUPQEAVSA-N
• XLogP: 0.53
• TPSA: 133.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride?

The IUPAC name of sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride (CID 173221315) is sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride.

What is the SMILES notation for sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride?

The canonical SMILES for sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride is C[C@@](O)(NCCOc1ccc(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1)c1cccc(Cl)c1.[H-].[Na+].

What is the InChIKey of sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride?

The InChIKey is RIRYLVFCUJIACU-IFUPQEAVSA-N. The full InChI is InChI=1S/C23H22ClNO7S.Na.H/c1-23(29,15-3-2-4-16(24)13-15)25-11-12-32-17-5-7-18(8-6-17)33(30,31)19-9-10-21(26)20(14-19)22(27)28;;/h2-10,13-14,25-26,29H,11-12H2,1H3,(H,27,28);;/q;+1;-1/t23-;;/m0../s1.

What are the key properties of sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride?

sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride has a molecular weight of 515.95 g/mol, XLogP of 0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride is sourced from PubChem (CID 173221315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).