methyl 2-hydroxy-4-sulfooxybenzoate

C8H8O7S — CID 102439908

IUPACmethyl 2-hydroxy-4-sulfooxybenzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)O)cc1O
InChIInChI=1S/C8H8O7S/c1-14-8(10)6-3-2-5(4-7(6)9)15-16(11,12)13/h2-4,9H,1H3,(H,11,12,13)
InChIKeyXMBAMIWMOCUWGX-UHFFFAOYSA-N
MW248.21 g/mol
LogP0.36
Rot. Bonds3

About methyl 2-hydroxy-4-sulfooxybenzoate

methyl 2-hydroxy-4-sulfooxybenzoate (PubChem CID 102439908) has the molecular formula C8H8O7S and a molecular weight of 248.21 g/mol. Its IUPAC name is methyl 2-hydroxy-4-sulfooxybenzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-sulfooxybenzoate
PubChem CID102439908
Molecular FormulaC8H8O7S
Molecular Weight248.21 g/mol
Exact Mass248.00
IUPAC Namemethyl 2-hydroxy-4-sulfooxybenzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)O)cc1O
InChIInChI=1S/C8H8O7S/c1-14-8(10)6-3-2-5(4-7(6)9)15-16(11,12)13/h2-4,9H,1H3,(H,11,12,13)
InChIKeyXMBAMIWMOCUWGX-UHFFFAOYSA-N
XLogP0.36
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-4-(2-hydroxyethoxy)benzoate
CID 586358
(2-hydroxy-4-methoxyphenyl)-oxomethanesulfonic acid
CID 141261385
methyl 2-hydroxy-4-[4-(trifluoromethyl)phenoxy]benzoate
CID 14554238
argon;methyl 2-hydroxy-4-iodobenzoate
CID 159067231
methyl 4-(2,3-dihydroxypropoxy)-2-hydroxybenzoate
CID 44521947
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
methyl 4-chlorosulfanyl-2-hydroxybenzoate
CID 87620166
4-fluorosulfonyloxy-1-(4-fluorosulfonyloxy-2-hydroxybenzoyl)-2-hydroxybenzene
CID 170838858
4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 158621391
methyl 4-(diethylamino)-2-hydroxybenzoate
CID 18402115
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-sulfooxybenzoate?
The IUPAC name of methyl 2-hydroxy-4-sulfooxybenzoate (CID 102439908) is methyl 2-hydroxy-4-sulfooxybenzoate.
What is the SMILES notation for methyl 2-hydroxy-4-sulfooxybenzoate?
The canonical SMILES for methyl 2-hydroxy-4-sulfooxybenzoate is COC(=O)c1ccc(OS(=O)(=O)O)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-sulfooxybenzoate?
The InChIKey is XMBAMIWMOCUWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O7S/c1-14-8(10)6-3-2-5(4-7(6)9)15-16(11,12)13/h2-4,9H,1H3,(H,11,12,13).
What are the key properties of methyl 2-hydroxy-4-sulfooxybenzoate?
methyl 2-hydroxy-4-sulfooxybenzoate has a molecular weight of 248.21 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-sulfooxybenzoate is sourced from PubChem (CID 102439908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).