2-propan-2-yloxybutyl methanesulfonate

C8H18O4S — CID 160973482

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

About 2-propan-2-yloxybutyl methanesulfonate

2-propan-2-yloxybutyl methanesulfonate (PubChem CID 160973482) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is 2-propan-2-yloxybutyl methanesulfonate.

Molecular Properties

Compound Name2-propan-2-yloxybutyl methanesulfonate
PubChem CID160973482
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name2-propan-2-yloxybutyl methanesulfonate
SMILESCCC(COS(C)(=O)=O)OC(C)C
InChIInChI=1S/C8H18O4S/c1-5-8(12-7(2)3)6-11-13(4,9)10/h7-8H,5-6H2,1-4H3
InChIKeyDIIYNOYTUPEQMC-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'}

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Related Compounds

2-butan-2-yloxypropyl methanesulfonate
CID 118371475
N-(3-pentan-3-yloxy-2-propan-2-yloxypropyl)methanesulfonamide
CID 88991593
(2-ethyl-3-methylbutyl) methanesulfonate
CID 155316894
3,6-di(propan-2-yloxy)octane
CID 175258426
[(2R)-2,3-dimethoxypropyl] methanesulfonate
CID 124582874
2-fluorobutyl methanesulfonate
CID 139711302
[(2S)-2-(dimethylamino)propyl] methanesulfonate
CID 126616081
2-ethylpentyl methanesulfonate
CID 87281207
2-propan-2-yloxybutoxyphosphinous acid
CID 144871549
2-cyclopropylpropyl methanesulfonate
CID 175959221
(2-methoxysulfonyloxy-3-methylsulfonyloxypropyl) methanesulfonate
CID 167204103
[(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate
CID 98094946

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxybutyl methanesulfonate?
The IUPAC name of 2-propan-2-yloxybutyl methanesulfonate (CID 160973482) is 2-propan-2-yloxybutyl methanesulfonate.
What is the SMILES notation for 2-propan-2-yloxybutyl methanesulfonate?
The canonical SMILES for 2-propan-2-yloxybutyl methanesulfonate is CCC(COS(C)(=O)=O)OC(C)C.
What is the InChIKey of 2-propan-2-yloxybutyl methanesulfonate?
The InChIKey is DIIYNOYTUPEQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-5-8(12-7(2)3)6-11-13(4,9)10/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-propan-2-yloxybutyl methanesulfonate?
2-propan-2-yloxybutyl 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-propan-2-yloxybutyl methanesulfonate is sourced from PubChem (CID 160973482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).