methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate

C17H14O6S — CID 14022563

IUPACmethyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate
SMILESCOC(=O)c1ccc(OC(=S)Oc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C17H14O6S/c1-20-15(18)11-3-7-13(8-4-11)22-17(24)23-14-9-5-12(6-10-14)16(19)21-2/h3-10H,1-2H3
InChIKeyKBPKAJQKZITSAZ-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.00
Rot. Bonds4

About methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate

methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate (PubChem CID 14022563) has the molecular formula C17H14O6S and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate.

Molecular Properties

Compound Namemethyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate
PubChem CID14022563
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Namemethyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate
SMILESCOC(=O)c1ccc(OC(=S)Oc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C17H14O6S/c1-20-15(18)11-3-7-13(8-4-11)22-17(24)23-14-9-5-12(6-10-14)16(19)21-2/h3-10H,1-2H3
InChIKeyKBPKAJQKZITSAZ-UHFFFAOYSA-N
XLogP3.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 70400946
methyl 4-methoxycarbonyloxybenzoate
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CID 130452470
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
CID 54412495
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate?
The IUPAC name of methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate (CID 14022563) is methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate.
What is the SMILES notation for methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate?
The canonical SMILES for methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate is COC(=O)c1ccc(OC(=S)Oc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate?
The InChIKey is KBPKAJQKZITSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S/c1-20-15(18)11-3-7-13(8-4-11)22-17(24)23-14-9-5-12(6-10-14)16(19)21-2/h3-10H,1-2H3.
What are the key properties of methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate?
methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate has a molecular weight of 346.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate is sourced from PubChem (CID 14022563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).