(2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate

C9H20O4S — CID 123328069

IUPAC(2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate
SMILESCC(C)OCCC(C)(C)OS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-8(2)12-7-6-9(3,4)13-14(5,10)11/h8H,6-7H2,1-5H3
InChIKeyKEHAAWMOXKFMSB-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.56
Rot. Bonds6

About (2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate

(2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate (PubChem CID 123328069) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is (2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate.

Molecular Properties

Compound Name(2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate
PubChem CID123328069
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name(2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate
SMILESCC(C)OCCC(C)(C)OS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-8(2)12-7-6-9(3,4)13-14(5,10)11/h8H,6-7H2,1-5H3
InChIKeyKEHAAWMOXKFMSB-UHFFFAOYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate?
The IUPAC name of (2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate (CID 123328069) is (2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate.
What is the SMILES notation for (2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate?
The canonical SMILES for (2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate is CC(C)OCCC(C)(C)OS(C)(=O)=O.
What is the InChIKey of (2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate?
The InChIKey is KEHAAWMOXKFMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c1-8(2)12-7-6-9(3,4)13-14(5,10)11/h8H,6-7H2,1-5H3.
What are the key properties of (2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate?
(2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate has a molecular weight of 224.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-propan-2-yloxybutan-2-yl) methanesulfonate is sourced from PubChem (CID 123328069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).