[4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate

C28H22O4S — CID 70119260

IUPAC[4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate
SMILESCOc1ccc(C2=CCOc3c2c(Sc2ccccc2)c(OC(C)=O)c2ccccc32)cc1
InChIInChI=1S/C28H22O4S/c1-18(29)32-27-24-11-7-6-10-23(24)26-25(28(27)33-21-8-4-3-5-9-21)22(16-17-31-26)19-12-14-20(30-2)15-13-19/h3-16H,17H2,1-2H3
InChIKeySOAIZRSEMGIUDM-UHFFFAOYSA-N
MW454.55 g/mol
LogP6.75
Rot. Bonds5

About [4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate

[4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate (PubChem CID 70119260) has the molecular formula C28H22O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate
PubChem CID70119260
Molecular FormulaC28H22O4S
Molecular Weight454.55 g/mol
Exact Mass454.12
IUPAC Name[4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate
SMILESCOc1ccc(C2=CCOc3c2c(Sc2ccccc2)c(OC(C)=O)c2ccccc32)cc1
InChIInChI=1S/C28H22O4S/c1-18(29)32-27-24-11-7-6-10-23(24)26-25(28(27)33-21-8-4-3-5-9-21)22(16-17-31-26)19-12-14-20(30-2)15-13-19/h3-16H,17H2,1-2H3
InChIKeySOAIZRSEMGIUDM-UHFFFAOYSA-N
XLogP6.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate?
The IUPAC name of [4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate (CID 70119260) is [4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate.
What is the SMILES notation for [4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate?
The canonical SMILES for [4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate is COc1ccc(C2=CCOc3c2c(Sc2ccccc2)c(OC(C)=O)c2ccccc32)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate?
The InChIKey is SOAIZRSEMGIUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4S/c1-18(29)32-27-24-11-7-6-10-23(24)26-25(28(27)33-21-8-4-3-5-9-21)22(16-17-31-26)19-12-14-20(30-2)15-13-19/h3-16H,17H2,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate?
[4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate has a molecular weight of 454.55 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate is sourced from PubChem (CID 70119260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).