disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate

C11H10N2Na2O7S2 — CID 87216105

IUPACdisodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate
SMILESO=c1cc(-c2ccc(S(=O)(=O)[O-])cc2)[nH]n1CCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H12N2O7S2.2Na/c14-11-7-10(12-13(11)5-6-21(15,16)17)8-1-3-9(4-2-8)22(18,19)20;;/h1-4,7,12H,5-6H2,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyFHRBRSNFQNJXJG-UHFFFAOYSA-L
MW392.32 g/mol
LogP-6.70
Rot. Bonds5

About disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate

disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate (PubChem CID 87216105) has the molecular formula C11H10N2Na2O7S2 and a molecular weight of 392.32 g/mol. Its IUPAC name is disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate
PubChem CID87216105
Molecular FormulaC11H10N2Na2O7S2
Molecular Weight392.32 g/mol
Exact Mass391.97
IUPAC Namedisodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate
SMILESO=c1cc(-c2ccc(S(=O)(=O)[O-])cc2)[nH]n1CCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H12N2O7S2.2Na/c14-11-7-10(12-13(11)5-6-21(15,16)17)8-1-3-9(4-2-8)22(18,19)20;;/h1-4,7,12H,5-6H2,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyFHRBRSNFQNJXJG-UHFFFAOYSA-L
XLogP-6.70
TPSA152.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 5-6.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
CID 54040389
2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 139635488
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid
CID 21396872
3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid
CID 21396873
(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
CID 54008981
3-Carboxy-1-(4-Sulfobenzyl)pyrazoline-5-one
CID 54427297
2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one
CID 66022156
3-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142689
4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142698
4-(5-Oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid
CID 87142777
sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate
CID 87143404

Frequently Asked Questions

What is the IUPAC name of disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate?
The IUPAC name of disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate (CID 87216105) is disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate.
What is the SMILES notation for disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate?
The canonical SMILES for disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate is O=c1cc(-c2ccc(S(=O)(=O)[O-])cc2)[nH]n1CCS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate?
The InChIKey is FHRBRSNFQNJXJG-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H12N2O7S2.2Na/c14-11-7-10(12-13(11)5-6-21(15,16)17)8-1-3-9(4-2-8)22(18,19)20;;/h1-4,7,12H,5-6H2,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate?
disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate has a molecular weight of 392.32 g/mol, XLogP of -6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[3-oxo-2-(2-sulfonatoethyl)-1H-pyrazol-5-yl]benzenesulfonate is sourced from PubChem (CID 87216105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).