2-hydroxy-3-methoxy-5-sulfobenzoic acid

C8H8O7S — CID 139951526

IUPAC2-hydroxy-3-methoxy-5-sulfobenzoic acid
SMILESCOc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
InChIInChI=1S/C8H8O7S/c1-15-6-3-4(16(12,13)14)2-5(7(6)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)
InChIKeyCBUGVDCNFWAWGL-UHFFFAOYSA-N
MW248.21 g/mol
LogP0.35
Rot. Bonds3

About 2-hydroxy-3-methoxy-5-sulfobenzoic acid

2-hydroxy-3-methoxy-5-sulfobenzoic acid (PubChem CID 139951526) has the molecular formula C8H8O7S and a molecular weight of 248.21 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-5-sulfobenzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-methoxy-5-sulfobenzoic acid
PubChem CID139951526
Molecular FormulaC8H8O7S
Molecular Weight248.21 g/mol
Exact Mass248.00
IUPAC Name2-hydroxy-3-methoxy-5-sulfobenzoic acid
SMILESCOc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
InChIInChI=1S/C8H8O7S/c1-15-6-3-4(16(12,13)14)2-5(7(6)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)
InChIKeyCBUGVDCNFWAWGL-UHFFFAOYSA-N
XLogP0.35
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-hydroxy-3-methoxybenzoic acid
CID 50883012
5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid
CID 117356941
2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
2-hydroxy-3-methoxy-5-[(E)-prop-1-enyl]benzoic acid
CID 84819506
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
4-hydroxy-5-methoxy-2,3-dimethylbenzoic acid
CID 117285992
bis(2-hydroxy-3-methoxy-5-prop-2-enylbenzoic acid);zinc
CID 175804048
4-amino-2-methoxy-5-sulfobenzoic acid
CID 88698300
calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid
CID 174743804
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid
CID 136708887

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methoxy-5-sulfobenzoic acid?
The IUPAC name of 2-hydroxy-3-methoxy-5-sulfobenzoic acid (CID 139951526) is 2-hydroxy-3-methoxy-5-sulfobenzoic acid.
What is the SMILES notation for 2-hydroxy-3-methoxy-5-sulfobenzoic acid?
The canonical SMILES for 2-hydroxy-3-methoxy-5-sulfobenzoic acid is COc1cc(S(=O)(=O)O)cc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-methoxy-5-sulfobenzoic acid?
The InChIKey is CBUGVDCNFWAWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O7S/c1-15-6-3-4(16(12,13)14)2-5(7(6)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14).
What are the key properties of 2-hydroxy-3-methoxy-5-sulfobenzoic acid?
2-hydroxy-3-methoxy-5-sulfobenzoic acid has a molecular weight of 248.21 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxy-5-sulfobenzoic acid is sourced from PubChem (CID 139951526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).