3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid

C13H11NO5S — CID 175954593

IUPAC3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid
SMILESO=C=c1c2ccccc2c(=C=O)n1CCCS(=O)(=O)O
InChIInChI=1S/C13H11NO5S/c15-8-12-10-4-1-2-5-11(10)13(9-16)14(12)6-3-7-20(17,18)19/h1-2,4-5H,3,6-7H2,(H,17,18,19)
InChIKeyPSAPHCDNZRBFIF-UHFFFAOYSA-N
MW293.30 g/mol
LogP-1.07
Rot. Bonds4

About 3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid

3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid (PubChem CID 175954593) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid
PubChem CID175954593
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid
SMILESO=C=c1c2ccccc2c(=C=O)n1CCCS(=O)(=O)O
InChIInChI=1S/C13H11NO5S/c15-8-12-10-4-1-2-5-11(10)13(9-16)14(12)6-3-7-20(17,18)19/h1-2,4-5H,3,6-7H2,(H,17,18,19)
InChIKeyPSAPHCDNZRBFIF-UHFFFAOYSA-N
XLogP-1.07
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid (CID 175954593) is 3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid is O=C=c1c2ccccc2c(=C=O)n1CCCS(=O)(=O)O.
What is the InChIKey of 3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid?
The InChIKey is PSAPHCDNZRBFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c15-8-12-10-4-1-2-5-11(10)13(9-16)14(12)6-3-7-20(17,18)19/h1-2,4-5H,3,6-7H2,(H,17,18,19).
What are the key properties of 3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid?
3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid has a molecular weight of 293.30 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 175954593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).