methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate

C16H14O6S2 — CID 22351628

IUPACmethyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
SMILESCOC(=O)c1ccc(SSc2ccc(C(=O)OC)cc2O)c(O)c1
InChIInChI=1S/C16H14O6S2/c1-21-15(19)9-3-5-13(11(17)7-9)23-24-14-6-4-10(8-12(14)18)16(20)22-2/h3-8,17-18H,1-2H3
InChIKeyCLCCIBBXEKSWKP-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.47
Rot. Bonds5

About methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate

methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate (PubChem CID 22351628) has the molecular formula C16H14O6S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
PubChem CID22351628
Molecular FormulaC16H14O6S2
Molecular Weight366.42 g/mol
Exact Mass366.02
IUPAC Namemethyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
SMILESCOC(=O)c1ccc(SSc2ccc(C(=O)OC)cc2O)c(O)c1
InChIInChI=1S/C16H14O6S2/c1-21-15(19)9-3-5-13(11(17)7-9)23-24-14-6-4-10(8-12(14)18)16(20)22-2/h3-8,17-18H,1-2H3
InChIKeyCLCCIBBXEKSWKP-UHFFFAOYSA-N
XLogP3.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831
methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate
CID 13383875
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 4-(4-amino-2-hydroxyphenyl)sulfanylbenzoate
CID 91880110

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate (CID 22351628) is methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate is COC(=O)c1ccc(SSc2ccc(C(=O)OC)cc2O)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate?
The InChIKey is CLCCIBBXEKSWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S2/c1-21-15(19)9-3-5-13(11(17)7-9)23-24-14-6-4-10(8-12(14)18)16(20)22-2/h3-8,17-18H,1-2H3.
What are the key properties of methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate?
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate is sourced from PubChem (CID 22351628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).