3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one

C15H11ClO4S — CID 56930817

IUPAC3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one
SMILESO=C1c2ccccc2OS(=O)(=O)C1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H11ClO4S/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)20-21(14,18)19/h1-8,14H,9H2
InChIKeyPLIIDDUAJFPHDB-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.86
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one

3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one (PubChem CID 56930817) has the molecular formula C15H11ClO4S and a molecular weight of 322.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one
PubChem CID56930817
Molecular FormulaC15H11ClO4S
Molecular Weight322.77 g/mol
Exact Mass322.01
IUPAC Name3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one
SMILESO=C1c2ccccc2OS(=O)(=O)C1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H11ClO4S/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)20-21(14,18)19/h1-8,14H,9H2
InChIKeyPLIIDDUAJFPHDB-UHFFFAOYSA-N
XLogP2.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-(4-chlorophenyl)-3-phenyl-2,3-dihydrochromen-4-one
CID 25171057
2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide
CID 135059698
2-[2-(4-chlorophenyl)acetyl]indene-1,3-dione
CID 154701810
2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
CID 127053246
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 9390005
(2R,3R)-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]-5-oxo-N-propyloxolane-3-carboxamide
CID 70841632
(4R)-4-[(4-chlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 98044998
3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one
CID 18378996
1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 102576277
2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione
CID 7009477
(2S,3S,4S)-3-[(4-chlorophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 15427638
2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 175283369

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one (CID 56930817) is 3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one is O=C1c2ccccc2OS(=O)(=O)C1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one?
The InChIKey is PLIIDDUAJFPHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO4S/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)20-21(14,18)19/h1-8,14H,9H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one?
3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one has a molecular weight of 322.77 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one is sourced from PubChem (CID 56930817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).