(2,3-dimethoxyphenyl)methanesulfonic acid

C9H12O5S — CID 174487670

IUPAC(2,3-dimethoxyphenyl)methanesulfonic acid
SMILESCOc1cccc(CS(=O)(=O)O)c1OC
InChIInChI=1S/C9H12O5S/c1-13-8-5-3-4-7(9(8)14-2)6-15(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12)
InChIKeyYICRNYPBAHYMJA-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.09
Rot. Bonds4

About (2,3-dimethoxyphenyl)methanesulfonic acid

(2,3-dimethoxyphenyl)methanesulfonic acid (PubChem CID 174487670) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methanesulfonic acid.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methanesulfonic acid
PubChem CID174487670
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name(2,3-dimethoxyphenyl)methanesulfonic acid
SMILESCOc1cccc(CS(=O)(=O)O)c1OC
InChIInChI=1S/C9H12O5S/c1-13-8-5-3-4-7(9(8)14-2)6-15(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12)
InChIKeyYICRNYPBAHYMJA-UHFFFAOYSA-N
XLogP1.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate
CID 22901832
N-[(2,3-dimethoxyphenyl)methyl]hydroxylamine
CID 11572077
1,2-dimethoxy-3-prop-2-ynylbenzene
CID 119082494
1,2-dimethoxy-3-[2-(sulfamoylamino)ethyl]benzene
CID 71659103
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
trimethylsilyl 2-(2,3-dimethoxyphenyl)acetate
CID 553370
N-[2-[(2,3-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 28732222
O-[2-(2,3-dimethoxyphenyl)ethyl]hydroxylamine
CID 83484924
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
3-(2,6-dimethoxyphenyl)benzenesulfonic acid
CID 87742445

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methanesulfonic acid?
The IUPAC name of (2,3-dimethoxyphenyl)methanesulfonic acid (CID 174487670) is (2,3-dimethoxyphenyl)methanesulfonic acid.
What is the SMILES notation for (2,3-dimethoxyphenyl)methanesulfonic acid?
The canonical SMILES for (2,3-dimethoxyphenyl)methanesulfonic acid is COc1cccc(CS(=O)(=O)O)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methanesulfonic acid?
The InChIKey is YICRNYPBAHYMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c1-13-8-5-3-4-7(9(8)14-2)6-15(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12).
What are the key properties of (2,3-dimethoxyphenyl)methanesulfonic acid?
(2,3-dimethoxyphenyl)methanesulfonic acid has a molecular weight of 232.26 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methanesulfonic acid is sourced from PubChem (CID 174487670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).