methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate

C9H10O8S — CID 71593489

IUPACmethyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate
SMILESCOC(=O)c1cc(O)c(OS(=O)(=O)O)c(OC)c1
InChIInChI=1S/C9H10O8S/c1-15-7-4-5(9(11)16-2)3-6(10)8(7)17-18(12,13)14/h3-4,10H,1-2H3,(H,12,13,14)
InChIKeyFLFYNJOGDVBBMN-UHFFFAOYSA-N
MW278.24 g/mol
LogP0.37
Rot. Bonds4

About methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate

methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate (PubChem CID 71593489) has the molecular formula C9H10O8S and a molecular weight of 278.24 g/mol. Its IUPAC name is methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate
PubChem CID71593489
Molecular FormulaC9H10O8S
Molecular Weight278.24 g/mol
Exact Mass278.01
IUPAC Namemethyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate
SMILESCOC(=O)c1cc(O)c(OS(=O)(=O)O)c(OC)c1
InChIInChI=1S/C9H10O8S/c1-15-7-4-5(9(11)16-2)3-6(10)8(7)17-18(12,13)14/h3-4,10H,1-2H3,(H,12,13,14)
InChIKeyFLFYNJOGDVBBMN-UHFFFAOYSA-N
XLogP0.37
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 18981335
3-hydroxy-4-methoxy-5-sulfooxybenzoic acid
CID 10825483
methyl 3-hydroxy-5-methoxy-4-(2-methoxyphenoxy)benzoate
CID 10040701
methyl 4-hydroxy-5,6,8-trimethoxynaphthalene-2-carboxylate
CID 11358292
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
methyl 4-hydroxy-3-iodo-5-methoxybenzoate
CID 53426739
methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate
CID 117388803
methyl 3-(3-hydroxy-4-methoxy-N-methylanilino)-4,5-dimethoxybenzoate
CID 71616691
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate?
The IUPAC name of methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate (CID 71593489) is methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate.
What is the SMILES notation for methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate?
The canonical SMILES for methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate is COC(=O)c1cc(O)c(OS(=O)(=O)O)c(OC)c1.
What is the InChIKey of methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate?
The InChIKey is FLFYNJOGDVBBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O8S/c1-15-7-4-5(9(11)16-2)3-6(10)8(7)17-18(12,13)14/h3-4,10H,1-2H3,(H,12,13,14).
What are the key properties of methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate?
methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate has a molecular weight of 278.24 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate is sourced from PubChem (CID 71593489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).