(4-methylphenyl)methyl methanesulfonate

C9H12O3S — CID 22896234

IUPAC(4-methylphenyl)methyl methanesulfonate
SMILESCc1ccc(COS(C)(=O)=O)cc1
InChIInChI=1S/C9H12O3S/c1-8-3-5-9(6-4-8)7-12-13(2,10)11/h3-6H,7H2,1-2H3
InChIKeyKFXSPRGTGXWBRC-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.47
Rot. Bonds3

About (4-methylphenyl)methyl methanesulfonate

(4-methylphenyl)methyl methanesulfonate (PubChem CID 22896234) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is (4-methylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-methylphenyl)methyl methanesulfonate
PubChem CID22896234
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name(4-methylphenyl)methyl methanesulfonate
SMILESCc1ccc(COS(C)(=O)=O)cc1
InChIInChI=1S/C9H12O3S/c1-8-3-5-9(6-4-8)7-12-13(2,10)11/h3-6H,7H2,1-2H3
InChIKeyKFXSPRGTGXWBRC-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.47
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

2-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118048156
[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate
CID 90133397
(4-iodophenyl)methyl methanesulfonate
CID 11109725
(4-ethoxyphenyl)methyl methanesulfonate
CID 91756757
[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
(4-chloro-3-methylphenyl)methyl methanesulfonate
CID 130140926
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate
CID 21464175
[4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate
CID 53328323
(3-cyano-4-methylphenyl)methyl methanesulfonate
CID 118961989

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl methanesulfonate?
The IUPAC name of (4-methylphenyl)methyl methanesulfonate (CID 22896234) is (4-methylphenyl)methyl methanesulfonate.
What is the SMILES notation for (4-methylphenyl)methyl methanesulfonate?
The canonical SMILES for (4-methylphenyl)methyl methanesulfonate is Cc1ccc(COS(C)(=O)=O)cc1.
What is the InChIKey of (4-methylphenyl)methyl methanesulfonate?
The InChIKey is KFXSPRGTGXWBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-8-3-5-9(6-4-8)7-12-13(2,10)11/h3-6H,7H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl methanesulfonate?
(4-methylphenyl)methyl methanesulfonate has a molecular weight of 200.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl methanesulfonate is sourced from PubChem (CID 22896234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).