sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate

C21H16ClN2NaO3S — CID 23688975

IUPACsodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccccc2)cc1.[Na+]
InChIInChI=1S/C21H17ClN2O3S.Na/c22-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)24(23-20)18-10-12-19(13-11-18)28(25,26)27;/h1-13,21H,14H2,(H,25,26,27);/q;+1/p-1
InChIKeyUTJLWJQDJWWHIB-UHFFFAOYSA-M
MW434.88 g/mol
LogP1.60
Rot. Bonds4

About sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate

sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate (PubChem CID 23688975) has the molecular formula C21H16ClN2NaO3S and a molecular weight of 434.88 g/mol. Its IUPAC name is sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate
PubChem CID23688975
Molecular FormulaC21H16ClN2NaO3S
Molecular Weight434.88 g/mol
Exact Mass434.05
IUPAC Namesodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccccc2)cc1.[Na+]
InChIInChI=1S/C21H17ClN2O3S.Na/c22-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)24(23-20)18-10-12-19(13-11-18)28(25,26)27;/h1-13,21H,14H2,(H,25,26,27);/q;+1/p-1
InChIKeyUTJLWJQDJWWHIB-UHFFFAOYSA-M
XLogP1.60
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate?
The IUPAC name of sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate (CID 23688975) is sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate.
What is the SMILES notation for sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate?
The canonical SMILES for sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate is O=S(=O)([O-])c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate?
The InChIKey is UTJLWJQDJWWHIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17ClN2O3S.Na/c22-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)24(23-20)18-10-12-19(13-11-18)28(25,26)27;/h1-13,21H,14H2,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate?
sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate has a molecular weight of 434.88 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 23688975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).