methyl 2-hydroxy-5-methoxysulfonylbenzoate

C9H10O6S — CID 131860467

IUPACmethyl 2-hydroxy-5-methoxysulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)OC)ccc1O
InChIInChI=1S/C9H10O6S/c1-14-9(11)7-5-6(3-4-8(7)10)16(12,13)15-2/h3-5,10H,1-2H3
InChIKeyOPLBRXGCGJXTMH-UHFFFAOYSA-N
MW246.24 g/mol
LogP0.51
Rot. Bonds3

About methyl 2-hydroxy-5-methoxysulfonylbenzoate

methyl 2-hydroxy-5-methoxysulfonylbenzoate (PubChem CID 131860467) has the molecular formula C9H10O6S and a molecular weight of 246.24 g/mol. Its IUPAC name is methyl 2-hydroxy-5-methoxysulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-methoxysulfonylbenzoate
PubChem CID131860467
Molecular FormulaC9H10O6S
Molecular Weight246.24 g/mol
Exact Mass246.02
IUPAC Namemethyl 2-hydroxy-5-methoxysulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)OC)ccc1O
InChIInChI=1S/C9H10O6S/c1-14-9(11)7-5-6(3-4-8(7)10)16(12,13)15-2/h3-5,10H,1-2H3
InChIKeyOPLBRXGCGJXTMH-UHFFFAOYSA-N
XLogP0.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
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methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-methoxysulfonylbenzoate?
The IUPAC name of methyl 2-hydroxy-5-methoxysulfonylbenzoate (CID 131860467) is methyl 2-hydroxy-5-methoxysulfonylbenzoate.
What is the SMILES notation for methyl 2-hydroxy-5-methoxysulfonylbenzoate?
The canonical SMILES for methyl 2-hydroxy-5-methoxysulfonylbenzoate is COC(=O)c1cc(S(=O)(=O)OC)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-methoxysulfonylbenzoate?
The InChIKey is OPLBRXGCGJXTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6S/c1-14-9(11)7-5-6(3-4-8(7)10)16(12,13)15-2/h3-5,10H,1-2H3.
What are the key properties of methyl 2-hydroxy-5-methoxysulfonylbenzoate?
methyl 2-hydroxy-5-methoxysulfonylbenzoate has a molecular weight of 246.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-methoxysulfonylbenzoate is sourced from PubChem (CID 131860467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).