3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

C20H15ClO3S — CID 122182544

IUPAC3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClO3S/c1-20(2)19(25-12-9-7-11(21)8-10-12)15-17(23)16(22)13-5-3-4-6-14(13)18(15)24-20/h3-10,19H,1-2H3
InChIKeyOMJRBHJGWUHLPW-UHFFFAOYSA-N
MW370.86 g/mol
LogP4.79
Rot. Bonds2

About 3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 122182544) has the molecular formula C20H15ClO3S and a molecular weight of 370.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
PubChem CID122182544
Molecular FormulaC20H15ClO3S
Molecular Weight370.86 g/mol
Exact Mass370.04
IUPAC Name3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClO3S/c1-20(2)19(25-12-9-7-11(21)8-10-12)15-17(23)16(22)13-5-3-4-6-14(13)18(15)24-20/h3-10,19H,1-2H3
InChIKeyOMJRBHJGWUHLPW-UHFFFAOYSA-N
XLogP4.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (CID 122182544) is 3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is OMJRBHJGWUHLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO3S/c1-20(2)19(25-12-9-7-11(21)8-10-12)15-17(23)16(22)13-5-3-4-6-14(13)18(15)24-20/h3-10,19H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 370.86 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 122182544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).