(2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate

C13H18O4S — CID 12590017

IUPAC(2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate
SMILESCC(=O)C(C)(C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-10-5-7-12(8-6-10)18(15,16)17-9-13(3,4)11(2)14/h5-8H,9H2,1-4H3
InChIKeyMBHAECOJQDURCO-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.32
Rot. Bonds5

About (2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate

(2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate (PubChem CID 12590017) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate
PubChem CID12590017
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate
SMILESCC(=O)C(C)(C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-10-5-7-12(8-6-10)18(15,16)17-9-13(3,4)11(2)14/h5-8H,9H2,1-4H3
InChIKeyMBHAECOJQDURCO-UHFFFAOYSA-N
XLogP2.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate?
The IUPAC name of (2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate (CID 12590017) is (2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate is CC(=O)C(C)(C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate?
The InChIKey is MBHAECOJQDURCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10-5-7-12(8-6-10)18(15,16)17-9-13(3,4)11(2)14/h5-8H,9H2,1-4H3.
What are the key properties of (2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate?
(2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate has a molecular weight of 270.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-oxobutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 12590017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).