3-methoxy-4-methylbenzenesulfonic acid

C8H10O4S — CID 20661492

IUPAC3-methoxy-4-methylbenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C8H10O4S/c1-6-3-4-7(13(9,10)11)5-8(6)12-2/h3-5H,1-2H3,(H,9,10,11)
InChIKeyYICXBQCYAZSIEC-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.25
Rot. Bonds2

About 3-methoxy-4-methylbenzenesulfonic acid

3-methoxy-4-methylbenzenesulfonic acid (PubChem CID 20661492) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-methoxy-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-methoxy-4-methylbenzenesulfonic acid
PubChem CID20661492
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name3-methoxy-4-methylbenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C8H10O4S/c1-6-3-4-7(13(9,10)11)5-8(6)12-2/h3-5H,1-2H3,(H,9,10,11)
InChIKeyYICXBQCYAZSIEC-UHFFFAOYSA-N
XLogP1.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-3-methylbenzenesulfonamide
CID 847787
2-Methoxyphenyl 4-methylbenzenesulfonate
CID 242311
2-Methoxybenzenemethanesulfonamide
CID 13266262
Benzenesulfonic acid, oxybis[dodecyl-
CID 121663
(E)-2-(2-methoxyphenyl)ethenesulfonyl fluoride
CID 155530930
3-Hydroxy-4-methylbenzenesulfonic acid
CID 12496992
2-Methoxy-4-methylbenzene-1-sulfonyl chloride
CID 11345048
4-Methoxy-3-methylbenzene-1-sulfonyl chloride
CID 15915317
3-Ethyl-4-methoxybenzene-1-sulfonyl chloride
CID 15915323
4-Ethoxy-3-methylbenzenesulfonyl chloride
CID 17389860
2,3-Dihydro-1-benzofuran-6-sulfonyl chloride
CID 21107376
3-Methoxy-4-methylbenzene-1-sulfonyl chloride
CID 21419201

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-methylbenzenesulfonic acid?
The IUPAC name of 3-methoxy-4-methylbenzenesulfonic acid (CID 20661492) is 3-methoxy-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-methoxy-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-methoxy-4-methylbenzenesulfonic acid is COc1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 3-methoxy-4-methylbenzenesulfonic acid?
The InChIKey is YICXBQCYAZSIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-6-3-4-7(13(9,10)11)5-8(6)12-2/h3-5H,1-2H3,(H,9,10,11).
What are the key properties of 3-methoxy-4-methylbenzenesulfonic acid?
3-methoxy-4-methylbenzenesulfonic acid has a molecular weight of 202.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-methylbenzenesulfonic acid is sourced from PubChem (CID 20661492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).