(4-methoxy-3-methylphenyl) methanesulfonate

C9H12O4S — CID 88542122

IUPAC(4-methoxy-3-methylphenyl) methanesulfonate
SMILESCOc1ccc(OS(C)(=O)=O)cc1C
InChIInChI=1S/C9H12O4S/c1-7-6-8(13-14(3,10)11)4-5-9(7)12-2/h4-6H,1-3H3
InChIKeyIYBHAONLSYWKNQ-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.34
Rot. Bonds3

About (4-methoxy-3-methylphenyl) methanesulfonate

(4-methoxy-3-methylphenyl) methanesulfonate (PubChem CID 88542122) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is (4-methoxy-3-methylphenyl) methanesulfonate.

Molecular Properties

Compound Name(4-methoxy-3-methylphenyl) methanesulfonate
PubChem CID88542122
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name(4-methoxy-3-methylphenyl) methanesulfonate
SMILESCOc1ccc(OS(C)(=O)=O)cc1C
InChIInChI=1S/C9H12O4S/c1-7-6-8(13-14(3,10)11)4-5-9(7)12-2/h4-6H,1-3H3
InChIKeyIYBHAONLSYWKNQ-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 (4-methoxy-3-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

(4-iodo-3-methylphenyl) methanesulfonate
CID 10470738
(2,4,5-trimethylphenyl) methanesulfonate
CID 18424471
1-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 58660022
(2-methoxy-4-methoxycarbonyloxyphenyl) methanesulfonate
CID 88541783
1,1'-biphenyl;1,4-dimethoxy-2-methylbenzene
CID 159369138
3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate
CID 159278397
4-methoxy-N-(4-methoxy-3-methylphenyl)-2-methylbenzenesulfonamide
CID 110776438
formaldehyde;4-methoxy-1,2-dimethylbenzene
CID 157089381
(3,4-difluorophenyl) methanesulfonate
CID 42634857
(2,5-dimethoxyphenyl) sulfamate
CID 56992916
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
(3,4-difluoro-5-methoxyphenyl) methanesulfonate
CID 88541920

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-methylphenyl) methanesulfonate?
The IUPAC name of (4-methoxy-3-methylphenyl) methanesulfonate (CID 88542122) is (4-methoxy-3-methylphenyl) methanesulfonate.
What is the SMILES notation for (4-methoxy-3-methylphenyl) methanesulfonate?
The canonical SMILES for (4-methoxy-3-methylphenyl) methanesulfonate is COc1ccc(OS(C)(=O)=O)cc1C.
What is the InChIKey of (4-methoxy-3-methylphenyl) methanesulfonate?
The InChIKey is IYBHAONLSYWKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-7-6-8(13-14(3,10)11)4-5-9(7)12-2/h4-6H,1-3H3.
What are the key properties of (4-methoxy-3-methylphenyl) methanesulfonate?
(4-methoxy-3-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 (4-methoxy-3-methylphenyl) methanesulfonate is sourced from PubChem (CID 88542122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).