methyl (4-methylphenyl)sulfonylformate

C9H10O4S — CID 13010849

IUPACmethyl (4-methylphenyl)sulfonylformate
SMILESCOC(=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H10O4S/c1-7-3-5-8(6-4-7)14(11,12)9(10)13-2/h3-6H,1-2H3
InChIKeyVJYCQRHYCYXULK-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.54
Rot. Bonds1

About methyl (4-methylphenyl)sulfonylformate

methyl (4-methylphenyl)sulfonylformate (PubChem CID 13010849) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is methyl (4-methylphenyl)sulfonylformate.

Molecular Properties

Compound Namemethyl (4-methylphenyl)sulfonylformate
PubChem CID13010849
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Namemethyl (4-methylphenyl)sulfonylformate
SMILESCOC(=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H10O4S/c1-7-3-5-8(6-4-7)14(11,12)9(10)13-2/h3-6H,1-2H3
InChIKeyVJYCQRHYCYXULK-UHFFFAOYSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4-methylphenyl)sulfonylformate?
The IUPAC name of methyl (4-methylphenyl)sulfonylformate (CID 13010849) is methyl (4-methylphenyl)sulfonylformate.
What is the SMILES notation for methyl (4-methylphenyl)sulfonylformate?
The canonical SMILES for methyl (4-methylphenyl)sulfonylformate is COC(=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (4-methylphenyl)sulfonylformate?
The InChIKey is VJYCQRHYCYXULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-7-3-5-8(6-4-7)14(11,12)9(10)13-2/h3-6H,1-2H3.
What are the key properties of methyl (4-methylphenyl)sulfonylformate?
methyl (4-methylphenyl)sulfonylformate has a molecular weight of 214.24 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-methylphenyl)sulfonylformate is sourced from PubChem (CID 13010849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).