2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole

C15H11N2O4S- — CID 89376430

IUPAC2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole
SMILESC=C1c2ccccc2C(=O)N1c1cc(NS(=O)[O-])ccc1O
InChIInChI=1S/C15H12N2O4S/c1-9-11-4-2-3-5-12(11)15(19)17(9)13-8-10(16-22(20)21)6-7-14(13)18/h2-8,16,18H,1H2,(H,20,21)/p-1
InChIKeySUWHMWTYALNRKF-UHFFFAOYSA-M
MW315.33 g/mol
LogP2.23
Rot. Bonds3

About 2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole

2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole (PubChem CID 89376430) has the molecular formula C15H11N2O4S- and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole.

Molecular Properties

Compound Name2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole
PubChem CID89376430
Molecular FormulaC15H11N2O4S-
Molecular Weight315.33 g/mol
Exact Mass315.04
IUPAC Name2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole
SMILESC=C1c2ccccc2C(=O)N1c1cc(NS(=O)[O-])ccc1O
InChIInChI=1S/C15H12N2O4S/c1-9-11-4-2-3-5-12(11)15(19)17(9)13-8-10(16-22(20)21)6-7-14(13)18/h2-8,16,18H,1H2,(H,20,21)/p-1
InChIKeySUWHMWTYALNRKF-UHFFFAOYSA-M
XLogP2.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole?
The IUPAC name of 2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole (CID 89376430) is 2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole.
What is the SMILES notation for 2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole?
The canonical SMILES for 2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole is C=C1c2ccccc2C(=O)N1c1cc(NS(=O)[O-])ccc1O.
What is the InChIKey of 2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole?
The InChIKey is SUWHMWTYALNRKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12N2O4S/c1-9-11-4-2-3-5-12(11)15(19)17(9)13-8-10(16-22(20)21)6-7-14(13)18/h2-8,16,18H,1H2,(H,20,21)/p-1.
What are the key properties of 2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole?
2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole has a molecular weight of 315.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-5-(sulfinatoamino)phenyl]-1-methylidene-3-oxoisoindole is sourced from PubChem (CID 89376430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).