5-methyl-2-(sulfomethoxy)benzenesulfonic acid

C8H10O7S2 — CID 54133458

IUPAC5-methyl-2-(sulfomethoxy)benzenesulfonic acid
SMILESCc1ccc(OCS(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H10O7S2/c1-6-2-3-7(15-5-16(9,10)11)8(4-6)17(12,13)14/h2-4H,5H2,1H3,(H,9,10,11)(H,12,13,14)
InChIKeyNVZQGZWXICDOSI-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.47
Rot. Bonds4

About 5-methyl-2-(sulfomethoxy)benzenesulfonic acid

5-methyl-2-(sulfomethoxy)benzenesulfonic acid (PubChem CID 54133458) has the molecular formula C8H10O7S2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-methyl-2-(sulfomethoxy)benzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-(sulfomethoxy)benzenesulfonic acid
PubChem CID54133458
Molecular FormulaC8H10O7S2
Molecular Weight282.30 g/mol
Exact Mass281.99
IUPAC Name5-methyl-2-(sulfomethoxy)benzenesulfonic acid
SMILESCc1ccc(OCS(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H10O7S2/c1-6-2-3-7(15-5-16(9,10)11)8(4-6)17(12,13)14/h2-4H,5H2,1H3,(H,9,10,11)(H,12,13,14)
InChIKeyNVZQGZWXICDOSI-UHFFFAOYSA-N
XLogP0.47
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.47
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

2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid
CID 90794178
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid
CID 172712101
2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid
CID 87290604
2-ethoxy-5-methyl-N-propylbenzenesulfonamide
CID 54449996
1-(2-methoxyethoxy)-4-methyl-2-methylsulfonylbenzene
CID 58551231
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
CID 174820450
2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid
CID 21333677
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(sulfomethoxy)benzenesulfonic acid?
The IUPAC name of 5-methyl-2-(sulfomethoxy)benzenesulfonic acid (CID 54133458) is 5-methyl-2-(sulfomethoxy)benzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-(sulfomethoxy)benzenesulfonic acid?
The canonical SMILES for 5-methyl-2-(sulfomethoxy)benzenesulfonic acid is Cc1ccc(OCS(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-methyl-2-(sulfomethoxy)benzenesulfonic acid?
The InChIKey is NVZQGZWXICDOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7S2/c1-6-2-3-7(15-5-16(9,10)11)8(4-6)17(12,13)14/h2-4H,5H2,1H3,(H,9,10,11)(H,12,13,14).
What are the key properties of 5-methyl-2-(sulfomethoxy)benzenesulfonic acid?
5-methyl-2-(sulfomethoxy)benzenesulfonic acid has a molecular weight of 282.30 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(sulfomethoxy)benzenesulfonic acid is sourced from PubChem (CID 54133458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).