(3-methoxy-2-methylphenyl) methanesulfonate

C9H12O4S — CID 88541782

IUPAC(3-methoxy-2-methylphenyl) methanesulfonate
SMILESCOc1cccc(OS(C)(=O)=O)c1C
InChIInChI=1S/C9H12O4S/c1-7-8(12-2)5-4-6-9(7)13-14(3,10)11/h4-6H,1-3H3
InChIKeyXEXXEKZNTGTQTK-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.34
Rot. Bonds3

About (3-methoxy-2-methylphenyl) methanesulfonate

(3-methoxy-2-methylphenyl) methanesulfonate (PubChem CID 88541782) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is (3-methoxy-2-methylphenyl) methanesulfonate.

Molecular Properties

Compound Name(3-methoxy-2-methylphenyl) methanesulfonate
PubChem CID88541782
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name(3-methoxy-2-methylphenyl) methanesulfonate
SMILESCOc1cccc(OS(C)(=O)=O)c1C
InChIInChI=1S/C9H12O4S/c1-7-8(12-2)5-4-6-9(7)13-14(3,10)11/h4-6H,1-3H3
InChIKeyXEXXEKZNTGTQTK-UHFFFAOYSA-N
XLogP1.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3-methoxy-2-methylphenyl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-acetyl-3-methoxyphenyl) methanesulfonate
CID 100978812
(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate
CID 7314056
[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 159669792
(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate
CID 89353250
(3-methoxy-2-methylphenyl) hypoiodite
CID 143394785
bis(3-methoxy-2-methylphenyl)methanone
CID 139698462
(2-hydroxyphenyl) methanesulfonate
CID 13248339
(2-methoxy-3-pyridinyl) methanesulfonate
CID 130831451
3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate
CID 159278397
methyl 3-methoxy-2-methylbenzoate
CID 12527049
3-methoxy-2-methylbenzenecarboperoxoic acid
CID 174349354
1-bromo-3-methoxy-2-methylbenzene
CID 18505255

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-methylphenyl) methanesulfonate?
The IUPAC name of (3-methoxy-2-methylphenyl) methanesulfonate (CID 88541782) is (3-methoxy-2-methylphenyl) methanesulfonate.
What is the SMILES notation for (3-methoxy-2-methylphenyl) methanesulfonate?
The canonical SMILES for (3-methoxy-2-methylphenyl) methanesulfonate is COc1cccc(OS(C)(=O)=O)c1C.
What is the InChIKey of (3-methoxy-2-methylphenyl) methanesulfonate?
The InChIKey is XEXXEKZNTGTQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-7-8(12-2)5-4-6-9(7)13-14(3,10)11/h4-6H,1-3H3.
What are the key properties of (3-methoxy-2-methylphenyl) methanesulfonate?
(3-methoxy-2-methylphenyl) methanesulfonate has a molecular weight of 216.26 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-methylphenyl) methanesulfonate is sourced from PubChem (CID 88541782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).