disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate

C11H8N2Na2O7S2 — CID 87142626

IUPACdisodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate
SMILESO=C1N=NC(c2ccc(S(=O)(=O)[O-])cc2)=C1CCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H10N2O7S2.2Na/c14-11-9(5-6-21(15,16)17)10(12-13-11)7-1-3-8(4-2-7)22(18,19)20;;/h1-4H,5-6H2,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyQSOCYGWWFRQTPJ-UHFFFAOYSA-L
MW390.31 g/mol
LogP-5.76
Rot. Bonds5

About disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate

disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate (PubChem CID 87142626) has the molecular formula C11H8N2Na2O7S2 and a molecular weight of 390.31 g/mol. Its IUPAC name is disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate
PubChem CID87142626
Molecular FormulaC11H8N2Na2O7S2
Molecular Weight390.31 g/mol
Exact Mass389.96
IUPAC Namedisodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate
SMILESO=C1N=NC(c2ccc(S(=O)(=O)[O-])cc2)=C1CCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H10N2O7S2.2Na/c14-11-9(5-6-21(15,16)17)10(12-13-11)7-1-3-8(4-2-7)22(18,19)20;;/h1-4H,5-6H2,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyQSOCYGWWFRQTPJ-UHFFFAOYSA-L
XLogP-5.76
TPSA156.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 5-5.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate?
The IUPAC name of disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate (CID 87142626) is disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate.
What is the SMILES notation for disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate?
The canonical SMILES for disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate is O=C1N=NC(c2ccc(S(=O)(=O)[O-])cc2)=C1CCS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate?
The InChIKey is QSOCYGWWFRQTPJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H10N2O7S2.2Na/c14-11-9(5-6-21(15,16)17)10(12-13-11)7-1-3-8(4-2-7)22(18,19)20;;/h1-4H,5-6H2,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate?
disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate has a molecular weight of 390.31 g/mol, XLogP of -5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate is sourced from PubChem (CID 87142626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).