4-methoxybenzene-1,3-disulfonic acid

C7H8O7S2 — CID 54483925

IUPAC4-methoxybenzene-1,3-disulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C7H8O7S2/c1-14-6-3-2-5(15(8,9)10)4-7(6)16(11,12)13/h2-4H,1H3,(H,8,9,10)(H,11,12,13)
InChIKeyYRQVKZWDQFXVKE-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.19
Rot. Bonds3

About 4-methoxybenzene-1,3-disulfonic acid

4-methoxybenzene-1,3-disulfonic acid (PubChem CID 54483925) has the molecular formula C7H8O7S2 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-methoxybenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-methoxybenzene-1,3-disulfonic acid
PubChem CID54483925
Molecular FormulaC7H8O7S2
Molecular Weight268.27 g/mol
Exact Mass267.97
IUPAC Name4-methoxybenzene-1,3-disulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C7H8O7S2/c1-14-6-3-2-5(15(8,9)10)4-7(6)16(11,12)13/h2-4H,1H3,(H,8,9,10)(H,11,12,13)
InChIKeyYRQVKZWDQFXVKE-UHFFFAOYSA-N
XLogP0.19
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid
CID 89324954
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
5-fluoro-2-methoxybenzenesulfonic acid;hydrochloride
CID 174820317
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
2-methoxy-5-sulfobenzenediazonium
CID 134929744
calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid
CID 174743804
3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
CID 19877100
2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid
CID 3731444
5-(diazomethyl)-2-methoxybenzenesulfonic acid
CID 71373557

Frequently Asked Questions

What is the IUPAC name of 4-methoxybenzene-1,3-disulfonic acid?
The IUPAC name of 4-methoxybenzene-1,3-disulfonic acid (CID 54483925) is 4-methoxybenzene-1,3-disulfonic acid.
What is the SMILES notation for 4-methoxybenzene-1,3-disulfonic acid?
The canonical SMILES for 4-methoxybenzene-1,3-disulfonic acid is COc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-methoxybenzene-1,3-disulfonic acid?
The InChIKey is YRQVKZWDQFXVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O7S2/c1-14-6-3-2-5(15(8,9)10)4-7(6)16(11,12)13/h2-4H,1H3,(H,8,9,10)(H,11,12,13).
What are the key properties of 4-methoxybenzene-1,3-disulfonic acid?
4-methoxybenzene-1,3-disulfonic acid has a molecular weight of 268.27 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybenzene-1,3-disulfonic acid is sourced from PubChem (CID 54483925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).