sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate

C17H14NNaO5S — CID 129218500

IUPACsodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate
SMILESCc1ccc(C)c(CN2C(=O)C(=O)c3cc(S(=O)(=O)[O-])ccc32)c1.[Na+]
InChIInChI=1S/C17H15NO5S.Na/c1-10-3-4-11(2)12(7-10)9-18-15-6-5-13(24(21,22)23)8-14(15)16(19)17(18)20;/h3-8H,9H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyFOPPUXLUEKWMFV-UHFFFAOYSA-M
MW367.36 g/mol
LogP-1.06
Rot. Bonds3

About sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate

sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate (PubChem CID 129218500) has the molecular formula C17H14NNaO5S and a molecular weight of 367.36 g/mol. Its IUPAC name is sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate.

Molecular Properties

Compound Namesodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate
PubChem CID129218500
Molecular FormulaC17H14NNaO5S
Molecular Weight367.36 g/mol
Exact Mass367.05
IUPAC Namesodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate
SMILESCc1ccc(C)c(CN2C(=O)C(=O)c3cc(S(=O)(=O)[O-])ccc32)c1.[Na+]
InChIInChI=1S/C17H15NO5S.Na/c1-10-3-4-11(2)12(7-10)9-18-15-6-5-13(24(21,22)23)8-14(15)16(19)17(18)20;/h3-8H,9H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyFOPPUXLUEKWMFV-UHFFFAOYSA-M
XLogP-1.06
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate?
The IUPAC name of sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate (CID 129218500) is sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate.
What is the SMILES notation for sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate?
The canonical SMILES for sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate is Cc1ccc(C)c(CN2C(=O)C(=O)c3cc(S(=O)(=O)[O-])ccc32)c1.[Na+].
What is the InChIKey of sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate?
The InChIKey is FOPPUXLUEKWMFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15NO5S.Na/c1-10-3-4-11(2)12(7-10)9-18-15-6-5-13(24(21,22)23)8-14(15)16(19)17(18)20;/h3-8H,9H2,1-2H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate?
sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate has a molecular weight of 367.36 g/mol, XLogP of -1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate is sourced from PubChem (CID 129218500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).