benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate

C28H22O4S — CID 2824910

IUPACbenzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate
SMILESO=C(OCc1ccccc1)c1ccc(Sc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H22O4S/c29-27(31-19-21-7-3-1-4-8-21)23-11-15-25(16-12-23)33-26-17-13-24(14-18-26)28(30)32-20-22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyJGTGXMVRFVTGBO-UHFFFAOYSA-N
MW454.55 g/mol
LogP6.55
Rot. Bonds8

About benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate

benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate (PubChem CID 2824910) has the molecular formula C28H22O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namebenzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate
PubChem CID2824910
Molecular FormulaC28H22O4S
Molecular Weight454.55 g/mol
Exact Mass454.12
IUPAC Namebenzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate
SMILESO=C(OCc1ccccc1)c1ccc(Sc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H22O4S/c29-27(31-19-21-7-3-1-4-8-21)23-11-15-25(16-12-23)33-26-17-13-24(14-18-26)28(30)32-20-22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyJGTGXMVRFVTGBO-UHFFFAOYSA-N
XLogP6.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pentaerythrityl Tetrabenzoate
CID 20167
Methyl 4-(methylthio)benzoate
CID 123201
Mls002667962
CID 245826
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
[6-(Benzoyloxymethyl)dithiin-3-yl]methyl benzoate
CID 462613
2-[[4-[2-[(2,6-Dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66864922
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
Ethyl 4-[(nonafluorobutyl)sulfanyl]benzoate
CID 138396364
7,8,9,10,11,12-Hexahydro-5H,14H-dibenzo(c,g)(1,10,5,6)dioxadithiacyclohexadecin-5,14-dione
CID 325275

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate?
The IUPAC name of benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate (CID 2824910) is benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate.
What is the SMILES notation for benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate?
The canonical SMILES for benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate is O=C(OCc1ccccc1)c1ccc(Sc2ccc(C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate?
The InChIKey is JGTGXMVRFVTGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4S/c29-27(31-19-21-7-3-1-4-8-21)23-11-15-25(16-12-23)33-26-17-13-24(14-18-26)28(30)32-20-22-9-5-2-6-10-22/h1-18H,19-20H2.
What are the key properties of benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate?
benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate has a molecular weight of 454.55 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate is sourced from PubChem (CID 2824910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).