(4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate

C29H23F3O4S — CID 58014089

IUPAC(4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate
SMILESCOc1ccc(COC(=O)c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H23F3O4S/c1-34-23-13-10-21(11-14-23)19-36-28(33)22-12-15-27(26(16-22)29(30,31)32)37-25-9-5-8-24(17-25)35-18-20-6-3-2-4-7-20/h2-17H,18-19H2,1H3
InChIKeySPAHWSSYDVBGKA-UHFFFAOYSA-N
MW524.56 g/mol
LogP7.80
Rot. Bonds9

About (4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate

(4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate (PubChem CID 58014089) has the molecular formula C29H23F3O4S and a molecular weight of 524.56 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate
PubChem CID58014089
Molecular FormulaC29H23F3O4S
Molecular Weight524.56 g/mol
Exact Mass524.13
IUPAC Name(4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate
SMILESCOc1ccc(COC(=O)c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H23F3O4S/c1-34-23-13-10-21(11-14-23)19-36-28(33)22-12-15-27(26(16-22)29(30,31)32)37-25-9-5-8-24(17-25)35-18-20-6-3-2-4-7-20/h2-17H,18-19H2,1H3
InChIKeySPAHWSSYDVBGKA-UHFFFAOYSA-N
XLogP7.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate?
The IUPAC name of (4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate (CID 58014089) is (4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate is COc1ccc(COC(=O)c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate?
The InChIKey is SPAHWSSYDVBGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3O4S/c1-34-23-13-10-21(11-14-23)19-36-28(33)22-12-15-27(26(16-22)29(30,31)32)37-25-9-5-8-24(17-25)35-18-20-6-3-2-4-7-20/h2-17H,18-19H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate?
(4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate has a molecular weight of 524.56 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 58014089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).