sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide

C17H17ClN2NaO5S2- — CID 156686122

IUPACsodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide
SMILESO=[S-](=O)CCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.[Na+].[OH-]
InChIInChI=1S/C17H16ClN2O4S2.Na.H2O/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)26(23,24)12-11-25(21)22;;/h1-8H,9-12H2;;1H2/q-1;+1;/p-1
InChIKeyJQQZKEJWASYJJG-UHFFFAOYSA-M
MW451.91 g/mol
LogP-0.14
Rot. Bonds6

About sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide

sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide (PubChem CID 156686122) has the molecular formula C17H17ClN2NaO5S2- and a molecular weight of 451.91 g/mol. Its IUPAC name is sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide.

Molecular Properties

Compound Namesodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide
PubChem CID156686122
Molecular FormulaC17H17ClN2NaO5S2-
Molecular Weight451.91 g/mol
Exact Mass451.02
IUPAC Namesodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide
SMILESO=[S-](=O)CCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.[Na+].[OH-]
InChIInChI=1S/C17H16ClN2O4S2.Na.H2O/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)26(23,24)12-11-25(21)22;;/h1-8H,9-12H2;;1H2/q-1;+1;/p-1
InChIKeyJQQZKEJWASYJJG-UHFFFAOYSA-M
XLogP-0.14
TPSA113.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide?
The IUPAC name of sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide (CID 156686122) is sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide.
What is the SMILES notation for sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide?
The canonical SMILES for sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide is O=[S-](=O)CCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.[Na+].[OH-].
What is the InChIKey of sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide?
The InChIKey is JQQZKEJWASYJJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClN2O4S2.Na.H2O/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)26(23,24)12-11-25(21)22;;/h1-8H,9-12H2;;1H2/q-1;+1;/p-1.
What are the key properties of sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide?
sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide has a molecular weight of 451.91 g/mol, XLogP of -0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide is sourced from PubChem (CID 156686122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).