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

C15H12ClN2NaO3S — CID 23665027

IUPACsodium 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.[Na+]
InChIInChI=1S/C15H13ClN2O3S.Na/c16-12-3-1-11(2-4-12)15-9-10-18(17-15)13-5-7-14(8-6-13)22(19,20)21;/h1-8H,9-10H2,(H,19,20,21);/q;+1/p-1
InChIKeyNPCBDQZLUSJKOW-UHFFFAOYSA-M
MW358.78 g/mol
LogP-0.14
Rot. Bonds3

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

sodium 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonate (PubChem CID 23665027) has the molecular formula C15H12ClN2NaO3S and a molecular weight of 358.78 g/mol. Its IUPAC name is sodium 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonate
PubChem CID23665027
Molecular FormulaC15H12ClN2NaO3S
Molecular Weight358.78 g/mol
Exact Mass358.02
IUPAC Namesodium 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.[Na+]
InChIInChI=1S/C15H13ClN2O3S.Na/c16-12-3-1-11(2-4-12)15-9-10-18(17-15)13-5-7-14(8-6-13)22(19,20)21;/h1-8H,9-10H2,(H,19,20,21);/q;+1/p-1
InChIKeyNPCBDQZLUSJKOW-UHFFFAOYSA-M
XLogP-0.14
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 5-0.14
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)-3,4-dihydropyrazol-2-yl]benzenesulfonate?
The IUPAC name of sodium 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonate (CID 23665027) is sodium 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonate.
What is the SMILES notation for sodium 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonate?
The canonical SMILES for sodium 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonate is O=S(=O)([O-])c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.[Na+].
What is the InChIKey of sodium 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonate?
The InChIKey is NPCBDQZLUSJKOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13ClN2O3S.Na/c16-12-3-1-11(2-4-12)15-9-10-18(17-15)13-5-7-14(8-6-13)22(19,20)21;/h1-8H,9-10H2,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonate?
sodium 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonate has a molecular weight of 358.78 g/mol, XLogP of -0.14, 3 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)-3,4-dihydropyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 23665027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).