methyl 4-fluoro-2-methylbenzenesulfonate

C8H9FO3S — CID 117037987

IUPACmethyl 4-fluoro-2-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C8H9FO3S/c1-6-5-7(9)3-4-8(6)13(10,11)12-2/h3-5H,1-2H3
InChIKeyNMCIPBAUHHVWII-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.47
Rot. Bonds2

About methyl 4-fluoro-2-methylbenzenesulfonate

methyl 4-fluoro-2-methylbenzenesulfonate (PubChem CID 117037987) has the molecular formula C8H9FO3S and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 4-fluoro-2-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-methylbenzenesulfonate
PubChem CID117037987
Molecular FormulaC8H9FO3S
Molecular Weight204.22 g/mol
Exact Mass204.03
IUPAC Namemethyl 4-fluoro-2-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C8H9FO3S/c1-6-5-7(9)3-4-8(6)13(10,11)12-2/h3-5H,1-2H3
InChIKeyNMCIPBAUHHVWII-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-fluoro-2-methylbenzenesulfonate 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

methyl 2-chloro-4-fluorobenzenesulfonate
CID 89056291
(1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate
CID 2133641
4-fluoro-N-(5-fluoro-2-methoxyphenyl)-2-methylbenzenesulfonamide
CID 110776614
methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate
CID 117037058
5-fluoro-2-methylbenzenesulfonyl bromide
CID 130493596
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
4-fluoro-N,2-dimethyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606895
N-(4-amino-3-methoxyphenyl)-4-fluoro-2-methylbenzenesulfonamide
CID 43604990
4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 113095871
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
4-fluoro-2-methyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 110756676

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-methylbenzenesulfonate?
The IUPAC name of methyl 4-fluoro-2-methylbenzenesulfonate (CID 117037987) is methyl 4-fluoro-2-methylbenzenesulfonate.
What is the SMILES notation for methyl 4-fluoro-2-methylbenzenesulfonate?
The canonical SMILES for methyl 4-fluoro-2-methylbenzenesulfonate is COS(=O)(=O)c1ccc(F)cc1C.
What is the InChIKey of methyl 4-fluoro-2-methylbenzenesulfonate?
The InChIKey is NMCIPBAUHHVWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3S/c1-6-5-7(9)3-4-8(6)13(10,11)12-2/h3-5H,1-2H3.
What are the key properties of methyl 4-fluoro-2-methylbenzenesulfonate?
methyl 4-fluoro-2-methylbenzenesulfonate has a molecular weight of 204.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-methylbenzenesulfonate is sourced from PubChem (CID 117037987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).