tert-butyl 3-methylbenzenesulfonate

C11H16O3S — CID 22436753

IUPACtert-butyl 3-methylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)OC(C)(C)C)c1
InChIInChI=1S/C11H16O3S/c1-9-6-5-7-10(8-9)15(12,13)14-11(2,3)4/h5-8H,1-4H3
InChIKeyJXXNZESQFWEABX-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl 3-methylbenzenesulfonate

tert-butyl 3-methylbenzenesulfonate (PubChem CID 22436753) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is tert-butyl 3-methylbenzenesulfonate.

Molecular Properties

Compound Nametert-butyl 3-methylbenzenesulfonate
PubChem CID22436753
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Nametert-butyl 3-methylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)OC(C)(C)C)c1
InChIInChI=1S/C11H16O3S/c1-9-6-5-7-10(8-9)15(12,13)14-11(2,3)4/h5-8H,1-4H3
InChIKeyJXXNZESQFWEABX-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.50
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-methylphenyl)sulfonylazanide
CID 158627668
3-methylbenzenesulfonamide
CID 69347063
1-methyl-3-(trichloromethylsulfonyl)benzene
CID 21412940
anilino 3-methylbenzenesulfonate
CID 54430055
sodium 3-methylbenzenesulfonate
CID 23684709
3-(3-methylphenyl)sulfonylphenol
CID 134285490
1,3,5-trimethyl-2-(3-methylphenyl)sulfonylbenzene
CID 5134322
3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate
CID 89439653
decyl 3-methylbenzenesulfonate
CID 174294135
methyl-(3-methylphenyl)sulfonylazanide
CID 59280538
2-methylbutan-2-yl 3-tert-butylbenzenesulfonate
CID 22436772
1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene
CID 66222400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylbenzenesulfonate?
The IUPAC name of tert-butyl 3-methylbenzenesulfonate (CID 22436753) is tert-butyl 3-methylbenzenesulfonate.
What is the SMILES notation for tert-butyl 3-methylbenzenesulfonate?
The canonical SMILES for tert-butyl 3-methylbenzenesulfonate is Cc1cccc(S(=O)(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-methylbenzenesulfonate?
The InChIKey is JXXNZESQFWEABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-9-6-5-7-10(8-9)15(12,13)14-11(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 3-methylbenzenesulfonate?
tert-butyl 3-methylbenzenesulfonate has a molecular weight of 228.31 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylbenzenesulfonate is sourced from PubChem (CID 22436753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).