methyl (3-fluoro-4-methylphenyl)methanesulfonate

C9H11FO3S — CID 172702190

IUPACmethyl (3-fluoro-4-methylphenyl)methanesulfonate
SMILESCOS(=O)(=O)Cc1ccc(C)c(F)c1
InChIInChI=1S/C9H11FO3S/c1-7-3-4-8(5-9(7)10)6-14(11,12)13-2/h3-5H,6H2,1-2H3
InChIKeyDCMPBENDJIHMHF-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.61
Rot. Bonds3

About methyl (3-fluoro-4-methylphenyl)methanesulfonate

methyl (3-fluoro-4-methylphenyl)methanesulfonate (PubChem CID 172702190) has the molecular formula C9H11FO3S and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl (3-fluoro-4-methylphenyl)methanesulfonate.

Molecular Properties

Compound Namemethyl (3-fluoro-4-methylphenyl)methanesulfonate
PubChem CID172702190
Molecular FormulaC9H11FO3S
Molecular Weight218.25 g/mol
Exact Mass218.04
IUPAC Namemethyl (3-fluoro-4-methylphenyl)methanesulfonate
SMILESCOS(=O)(=O)Cc1ccc(C)c(F)c1
InChIInChI=1S/C9H11FO3S/c1-7-3-4-8(5-9(7)10)6-14(11,12)13-2/h3-5H,6H2,1-2H3
InChIKeyDCMPBENDJIHMHF-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-methylphenyl)methanesulfonamide
CID 63648807
1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide
CID 99837750
2-fluoro-1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene
CID 159128494
N-[(3-fluoro-4-methylphenyl)methyl]-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 112823083
2-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067921
2-fluoro-4-(2-iodoethyl)-1-methylbenzene
CID 90129406
(3-fluoro-4-methylphenyl)methyl-trimethylazanium
CID 158068561
(4-fluoro-3-methylphenyl)methanesulfonyl chloride
CID 62119949
4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid
CID 122068883
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
5-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 104687017
2-fluoro-1-methyl-4-prop-2-enylbenzene
CID 2759034

Frequently Asked Questions

What is the IUPAC name of methyl (3-fluoro-4-methylphenyl)methanesulfonate?
The IUPAC name of methyl (3-fluoro-4-methylphenyl)methanesulfonate (CID 172702190) is methyl (3-fluoro-4-methylphenyl)methanesulfonate.
What is the SMILES notation for methyl (3-fluoro-4-methylphenyl)methanesulfonate?
The canonical SMILES for methyl (3-fluoro-4-methylphenyl)methanesulfonate is COS(=O)(=O)Cc1ccc(C)c(F)c1.
What is the InChIKey of methyl (3-fluoro-4-methylphenyl)methanesulfonate?
The InChIKey is DCMPBENDJIHMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3S/c1-7-3-4-8(5-9(7)10)6-14(11,12)13-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl (3-fluoro-4-methylphenyl)methanesulfonate?
methyl (3-fluoro-4-methylphenyl)methanesulfonate has a molecular weight of 218.25 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-fluoro-4-methylphenyl)methanesulfonate is sourced from PubChem (CID 172702190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).