4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate

C14H7ClNO4S- — CID 175347098

IUPAC4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate
SMILESO=C1c2ccc(-c3ccccc3)c(Cl)c2C(=O)N1S(=O)[O-]
InChIInChI=1S/C14H8ClNO4S/c15-12-9(8-4-2-1-3-5-8)6-7-10-11(12)14(18)16(13(10)17)21(19)20/h1-7H,(H,19,20)/p-1
InChIKeyHZFWRXHTVMRVJW-UHFFFAOYSA-M
MW320.73 g/mol
LogP2.40
Rot. Bonds2

About 4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate

4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate (PubChem CID 175347098) has the molecular formula C14H7ClNO4S- and a molecular weight of 320.73 g/mol. Its IUPAC name is 4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate.

Molecular Properties

Compound Name4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate
PubChem CID175347098
Molecular FormulaC14H7ClNO4S-
Molecular Weight320.73 g/mol
Exact Mass319.98
IUPAC Name4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate
SMILESO=C1c2ccc(-c3ccccc3)c(Cl)c2C(=O)N1S(=O)[O-]
InChIInChI=1S/C14H8ClNO4S/c15-12-9(8-4-2-1-3-5-8)6-7-10-11(12)14(18)16(13(10)17)21(19)20/h1-7H,(H,19,20)/p-1
InChIKeyHZFWRXHTVMRVJW-UHFFFAOYSA-M
XLogP2.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-phenylbenzene-1,2-diol;sulfurous acid
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CID 172733378
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CID 163198119
1-bromo-2-chloro-3-phenylbenzene
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(2-chloro-3-phenylphenyl)phosphane
CID 141494780
5-chloro-4-hydroxy-1-methyl-2-oxo-6-phenylquinoline-3-carboxamide
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CID 70699464

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate?
The IUPAC name of 4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate (CID 175347098) is 4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate.
What is the SMILES notation for 4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate?
The canonical SMILES for 4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate is O=C1c2ccc(-c3ccccc3)c(Cl)c2C(=O)N1S(=O)[O-].
What is the InChIKey of 4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate?
The InChIKey is HZFWRXHTVMRVJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8ClNO4S/c15-12-9(8-4-2-1-3-5-8)6-7-10-11(12)14(18)16(13(10)17)21(19)20/h1-7H,(H,19,20)/p-1.
What are the key properties of 4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate?
4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate has a molecular weight of 320.73 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate is sourced from PubChem (CID 175347098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).