methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate

C21H17FO3S — CID 102041569

IUPACmethyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate
SMILESCOC(=O)c1c(O)c(C)cc(Sc2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C21H17FO3S/c1-13-12-17(26-16-10-8-15(22)9-11-16)18(14-6-4-3-5-7-14)19(20(13)23)21(24)25-2/h3-12,23H,1-2H3
InChIKeyOUZLLGKVUILJOQ-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.44
Rot. Bonds4

About methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate

methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate (PubChem CID 102041569) has the molecular formula C21H17FO3S and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate
PubChem CID102041569
Molecular FormulaC21H17FO3S
Molecular Weight368.43 g/mol
Exact Mass368.09
IUPAC Namemethyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate
SMILESCOC(=O)c1c(O)c(C)cc(Sc2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C21H17FO3S/c1-13-12-17(26-16-10-8-15(22)9-11-16)18(14-6-4-3-5-7-14)19(20(13)23)21(24)25-2/h3-12,23H,1-2H3
InChIKeyOUZLLGKVUILJOQ-UHFFFAOYSA-N
XLogP5.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate?
The IUPAC name of methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate (CID 102041569) is methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate?
The canonical SMILES for methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate is COC(=O)c1c(O)c(C)cc(Sc2ccc(F)cc2)c1-c1ccccc1.
What is the InChIKey of methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate?
The InChIKey is OUZLLGKVUILJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO3S/c1-13-12-17(26-16-10-8-15(22)9-11-16)18(14-6-4-3-5-7-14)19(20(13)23)21(24)25-2/h3-12,23H,1-2H3.
What are the key properties of methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate?
methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate has a molecular weight of 368.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate is sourced from PubChem (CID 102041569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).