2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate

C16H10NO4S- — CID 29010986

IUPAC2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate
SMILESO=C([O-])c1ccccc1SCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11NO4S/c18-14-10-5-1-2-6-11(10)15(19)17(14)9-22-13-8-4-3-7-12(13)16(20)21/h1-8H,9H2,(H,20,21)/p-1
InChIKeyBDKSGMRXZLKKTN-UHFFFAOYSA-M
MW312.33 g/mol
LogP1.40
Rot. Bonds4

About 2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate

2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate (PubChem CID 29010986) has the molecular formula C16H10NO4S- and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate
PubChem CID29010986
Molecular FormulaC16H10NO4S-
Molecular Weight312.33 g/mol
Exact Mass312.03
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate
SMILESO=C([O-])c1ccccc1SCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11NO4S/c18-14-10-5-1-2-6-11(10)15(19)17(14)9-22-13-8-4-3-7-12(13)16(20)21/h1-8H,9H2,(H,20,21)/p-1
InChIKeyBDKSGMRXZLKKTN-UHFFFAOYSA-M
XLogP1.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
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-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate (CID 29010986) is 2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate is O=C([O-])c1ccccc1SCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate?
The InChIKey is BDKSGMRXZLKKTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11NO4S/c18-14-10-5-1-2-6-11(10)15(19)17(14)9-22-13-8-4-3-7-12(13)16(20)21/h1-8H,9H2,(H,20,21)/p-1.
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate?
2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate has a molecular weight of 312.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 29010986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).