2-butan-2-yloxypropyl methanesulfonate

C8H18O4S — CID 118371475

IUPAC2-butan-2-yloxypropyl methanesulfonate
SMILESCCC(C)OC(C)COS(C)(=O)=O
InChIInChI=1S/C8H18O4S/c1-5-7(2)12-8(3)6-11-13(4,9)10/h7-8H,5-6H2,1-4H3
InChIKeyHJSYAIGSLOPLMV-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.17
Rot. Bonds6

About 2-butan-2-yloxypropyl methanesulfonate

2-butan-2-yloxypropyl methanesulfonate (PubChem CID 118371475) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is 2-butan-2-yloxypropyl methanesulfonate.

Molecular Properties

Compound Name2-butan-2-yloxypropyl methanesulfonate
PubChem CID118371475
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name2-butan-2-yloxypropyl methanesulfonate
SMILESCCC(C)OC(C)COS(C)(=O)=O
InChIInChI=1S/C8H18O4S/c1-5-7(2)12-8(3)6-11-13(4,9)10/h7-8H,5-6H2,1-4H3
InChIKeyHJSYAIGSLOPLMV-UHFFFAOYSA-N
XLogP1.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butan-2-yloxypropyl methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

2-propan-2-yloxybutyl methanesulfonate
CID 160973482
[(2S)-2-isocyano-3-methylbutyl] methanesulfonate
CID 45380268
(2-ethyl-3-methylbutyl) methanesulfonate
CID 155316894
azane;2-butan-2-yloxybutane
CID 87187028
[(2S)-2-(dimethylamino)propyl] methanesulfonate
CID 126616081
2-fluorobutyl methanesulfonate
CID 139711302
2-ethylpentyl methanesulfonate
CID 87281207
2-butan-2-yloxybutane;ethanol
CID 88614162
[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
CID 135122818
[(4S)-4-methylhexyl] methanesulfonate
CID 57146796
2-butan-2-yloxypropyl carbonochloridate
CID 21490170
[(2S)-2-(phosphanylamino)propyl] methanesulfonate
CID 129153366

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxypropyl methanesulfonate?
The IUPAC name of 2-butan-2-yloxypropyl methanesulfonate (CID 118371475) is 2-butan-2-yloxypropyl methanesulfonate.
What is the SMILES notation for 2-butan-2-yloxypropyl methanesulfonate?
The canonical SMILES for 2-butan-2-yloxypropyl methanesulfonate is CCC(C)OC(C)COS(C)(=O)=O.
What is the InChIKey of 2-butan-2-yloxypropyl methanesulfonate?
The InChIKey is HJSYAIGSLOPLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-5-7(2)12-8(3)6-11-13(4,9)10/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-butan-2-yloxypropyl methanesulfonate?
2-butan-2-yloxypropyl methanesulfonate has a molecular weight of 210.29 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxypropyl methanesulfonate is sourced from PubChem (CID 118371475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).