sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride

C12H16NNaO7S — CID 175443975

IUPACsodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)C(S(=O)(=O)O)C1.[H-].[Na+]
InChIInChI=1S/C12H15NO7S.Na.H/c14-10-3-4-11(15)13(10)6-8-2-1-7(12(16)17)5-9(8)21(18,19)20;;/h3-4,7-9H,1-2,5-6H2,(H,16,17)(H,18,19,20);;/q;+1;-1
InChIKeyXFOJGSIKBSSIQM-UHFFFAOYSA-N
MW341.32 g/mol
LogP-3.21
Rot. Bonds4

About sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride

sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride (PubChem CID 175443975) has the molecular formula C12H16NNaO7S and a molecular weight of 341.32 g/mol. Its IUPAC name is sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride
PubChem CID175443975
Molecular FormulaC12H16NNaO7S
Molecular Weight341.32 g/mol
Exact Mass341.05
IUPAC Namesodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)C(S(=O)(=O)O)C1.[H-].[Na+]
InChIInChI=1S/C12H15NO7S.Na.H/c14-10-3-4-11(15)13(10)6-8-2-1-7(12(16)17)5-9(8)21(18,19)20;;/h3-4,7-9H,1-2,5-6H2,(H,16,17)(H,18,19,20);;/q;+1;-1
InChIKeyXFOJGSIKBSSIQM-UHFFFAOYSA-N
XLogP-3.21
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-3.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride?
The IUPAC name of sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride (CID 175443975) is sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride.
What is the SMILES notation for sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride?
The canonical SMILES for sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride is O=C(O)C1CCC(CN2C(=O)C=CC2=O)C(S(=O)(=O)O)C1.[H-].[Na+].
What is the InChIKey of sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride?
The InChIKey is XFOJGSIKBSSIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S.Na.H/c14-10-3-4-11(15)13(10)6-8-2-1-7(12(16)17)5-9(8)21(18,19)20;;/h3-4,7-9H,1-2,5-6H2,(H,16,17)(H,18,19,20);;/q;+1;-1.
What are the key properties of sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride?
sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride has a molecular weight of 341.32 g/mol, XLogP of -3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid;hydride is sourced from PubChem (CID 175443975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).