2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid

C7H8O11S3 — CID 14199597

IUPAC2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(OS(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C7H8O11S3/c1-17-4-2-7(20(11,12)13)5(18-21(14,15)16)3-6(4)19(8,9)10/h2-3H,1H3,(H,8,9,10)(H,11,12,13)(H,14,15,16)
InChIKeyVKFMCMUXJFSZMF-UHFFFAOYSA-N
MW364.33 g/mol
LogP-0.63
Rot. Bonds5

About 2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid

2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid (PubChem CID 14199597) has the molecular formula C7H8O11S3 and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid
PubChem CID14199597
Molecular FormulaC7H8O11S3
Molecular Weight364.33 g/mol
Exact Mass363.92
IUPAC Name2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(OS(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C7H8O11S3/c1-17-4-2-7(20(11,12)13)5(18-21(14,15)16)3-6(4)19(8,9)10/h2-3H,1H3,(H,8,9,10)(H,11,12,13)(H,14,15,16)
InChIKeyVKFMCMUXJFSZMF-UHFFFAOYSA-N
XLogP-0.63
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-6-methoxybenzene-1,3-disulfonic acid
CID 14197010
2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
CID 163746802
sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
CID 18798261
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
5-fluoro-2-methoxybenzenesulfonic acid;hydrochloride
CID 174820317
4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
CID 20829569
4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid
CID 89118207
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
4-benzamido-2,5-dimethoxybenzenesulfonic acid
CID 102438408
[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate
CID 24820748

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid?
The IUPAC name of 2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid (CID 14199597) is 2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid.
What is the SMILES notation for 2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid?
The canonical SMILES for 2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid is COc1cc(S(=O)(=O)O)c(OS(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid?
The InChIKey is VKFMCMUXJFSZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O11S3/c1-17-4-2-7(20(11,12)13)5(18-21(14,15)16)3-6(4)19(8,9)10/h2-3H,1H3,(H,8,9,10)(H,11,12,13)(H,14,15,16).
What are the key properties of 2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid?
2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid has a molecular weight of 364.33 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid is sourced from PubChem (CID 14199597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).