2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione

C14H11NO5S — CID 20755596

IUPAC2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(S(O)(O)O)cc1
InChIInChI=1S/C14H11NO5S/c16-13-11-3-1-2-4-12(11)14(17)15(13)9-5-7-10(8-6-9)21(18,19)20/h1-8,18-20H
InChIKeyPVMMNOWRJCUTIY-UHFFFAOYSA-N
MW305.31 g/mol
LogP3.07
Rot. Bonds2

About 2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione

2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione (PubChem CID 20755596) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
PubChem CID20755596
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(S(O)(O)O)cc1
InChIInChI=1S/C14H11NO5S/c16-13-11-3-1-2-4-12(11)14(17)15(13)9-5-7-10(8-6-9)21(18,19)20/h1-8,18-20H
InChIKeyPVMMNOWRJCUTIY-UHFFFAOYSA-N
XLogP3.07
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione (CID 20755596) is 2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(S(O)(O)O)cc1.
What is the InChIKey of 2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione?
The InChIKey is PVMMNOWRJCUTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c16-13-11-3-1-2-4-12(11)14(17)15(13)9-5-7-10(8-6-9)21(18,19)20/h1-8,18-20H.
What are the key properties of 2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione?
2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione has a molecular weight of 305.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 20755596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).