benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate

C28H24O3S — CID 10813010

IUPACbenzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(SCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C28H24O3S/c29-28(31-20-23-12-6-2-7-13-23)26-17-16-25(32-21-24-14-8-3-9-15-24)18-27(26)30-19-22-10-4-1-5-11-22/h1-18H,19-21H2
InChIKeyPLKOFYRRMKXNKF-UHFFFAOYSA-N
MW440.56 g/mol
LogP6.91
Rot. Bonds9

About benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate

benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate (PubChem CID 10813010) has the molecular formula C28H24O3S and a molecular weight of 440.56 g/mol. Its IUPAC name is benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate
PubChem CID10813010
Molecular FormulaC28H24O3S
Molecular Weight440.56 g/mol
Exact Mass440.14
IUPAC Namebenzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(SCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C28H24O3S/c29-28(31-20-23-12-6-2-7-13-23)26-17-16-25(32-21-24-14-8-3-9-15-24)18-27(26)30-19-22-10-4-1-5-11-22/h1-18H,19-21H2
InChIKeyPLKOFYRRMKXNKF-UHFFFAOYSA-N
XLogP6.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122
benzyl 2-ethoxy-4-iodobenzoate
CID 154376302
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
1-(5-benzylsulfanyl-2-phenylmethoxyphenyl)-N,N-dimethylmethanamine
CID 177043026
benzyl 4-bromo-2-(2-methoxyethoxy)benzoate
CID 162393059
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 11006693
2,5-bis(phenylmethoxy)benzene-1,4-dicarbohydrazide
CID 155221310

Frequently Asked Questions

What is the IUPAC name of benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate (CID 10813010) is benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate is O=C(OCc1ccccc1)c1ccc(SCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate?
The InChIKey is PLKOFYRRMKXNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O3S/c29-28(31-20-23-12-6-2-7-13-23)26-17-16-25(32-21-24-14-8-3-9-15-24)18-27(26)30-19-22-10-4-1-5-11-22/h1-18H,19-21H2.
What are the key properties of benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate?
benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate has a molecular weight of 440.56 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate is sourced from PubChem (CID 10813010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).