3-hydroxy-4-methoxy-5-sulfooxybenzoic acid

C8H8O8S — CID 10825483

IUPAC3-hydroxy-4-methoxy-5-sulfooxybenzoic acid
SMILESCOc1c(O)cc(C(=O)O)cc1OS(=O)(=O)O
InChIInChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14)
InChIKeyLMJIEJLSDJBABY-UHFFFAOYSA-N
MW264.21 g/mol
LogP0.28
Rot. Bonds4

About 3-hydroxy-4-methoxy-5-sulfooxybenzoic acid

3-hydroxy-4-methoxy-5-sulfooxybenzoic acid (PubChem CID 10825483) has the molecular formula C8H8O8S and a molecular weight of 264.21 g/mol. Its IUPAC name is 3-hydroxy-4-methoxy-5-sulfooxybenzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-methoxy-5-sulfooxybenzoic acid
PubChem CID10825483
Molecular FormulaC8H8O8S
Molecular Weight264.21 g/mol
Exact Mass263.99
IUPAC Name3-hydroxy-4-methoxy-5-sulfooxybenzoic acid
SMILESCOc1c(O)cc(C(=O)O)cc1OS(=O)(=O)O
InChIInChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14)
InChIKeyLMJIEJLSDJBABY-UHFFFAOYSA-N
XLogP0.28
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium 3,4,5-trisulfooxybenzoic acid
CID 54600902
methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate
CID 71593489
4-ethoxy-3,5-dihydroxybenzoic acid
CID 55283148
3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid
CID 170609245
4-hydroxy-8-methoxynaphthalene-2-carboxylic acid
CID 58932978
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
8-ethyl-4-hydroxy-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 51031692
phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid
CID 173149538
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 76956539
8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid
CID 73013869
3-hydroxy-4-methoxybenzoic acid
CID 12575

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxy-5-sulfooxybenzoic acid?
The IUPAC name of 3-hydroxy-4-methoxy-5-sulfooxybenzoic acid (CID 10825483) is 3-hydroxy-4-methoxy-5-sulfooxybenzoic acid.
What is the SMILES notation for 3-hydroxy-4-methoxy-5-sulfooxybenzoic acid?
The canonical SMILES for 3-hydroxy-4-methoxy-5-sulfooxybenzoic acid is COc1c(O)cc(C(=O)O)cc1OS(=O)(=O)O.
What is the InChIKey of 3-hydroxy-4-methoxy-5-sulfooxybenzoic acid?
The InChIKey is LMJIEJLSDJBABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14).
What are the key properties of 3-hydroxy-4-methoxy-5-sulfooxybenzoic acid?
3-hydroxy-4-methoxy-5-sulfooxybenzoic acid has a molecular weight of 264.21 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxy-5-sulfooxybenzoic acid is sourced from PubChem (CID 10825483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).