2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate

C11H22O4S — CID 140915606

IUPAC2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate
SMILESCC(C)COS(=O)(=O)CC1(C(C)C)COC1
InChIInChI=1S/C11H22O4S/c1-9(2)5-15-16(12,13)8-11(10(3)4)6-14-7-11/h9-10H,5-8H2,1-4H3
InChIKeyHKRZIYGIXCOAIS-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.66
Rot. Bonds6

About 2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate

2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate (PubChem CID 140915606) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate.

Molecular Properties

Compound Name2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate
PubChem CID140915606
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate
SMILESCC(C)COS(=O)(=O)CC1(C(C)C)COC1
InChIInChI=1S/C11H22O4S/c1-9(2)5-15-16(12,13)8-11(10(3)4)6-14-7-11/h9-10H,5-8H2,1-4H3
InChIKeyHKRZIYGIXCOAIS-UHFFFAOYSA-N
XLogP1.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.66
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-Methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate
CID 164775750
(3-Methyloxetan-3-yl)methyl methane sulfonic acid
CID 86710075
(3-Ethyloxetan-3-yl)methyl ethanesulfonate
CID 87531025
3-Tert-butyl-3-methylsulfonyloxetane
CID 126763965
3-(3-Methylbutylsulfonylmethyl)-3-propan-2-yloxetane
CID 140915565
(3-Propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate
CID 140915609
1-(3-Methyloxetan-3-yl)ethanesulfonic acid
CID 150085148
2,3-Dimethylbutyl 2,2-dimethylbutane-1-sulfonate
CID 151328908
2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate
CID 158102219
3-Tert-butyloxetane;3-tert-butylthietane 1,1-dioxide
CID 160736538
N-(2-methylpropoxy)-1-(3-propan-2-yloxetan-3-yl)methanesulfonamide
CID 167077309
(3-Ethyloxetan-3-yl)methanesulfonic acid
CID 169720938

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate?
The IUPAC name of 2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate (CID 140915606) is 2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate.
What is the SMILES notation for 2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate?
The canonical SMILES for 2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate is CC(C)COS(=O)(=O)CC1(C(C)C)COC1.
What is the InChIKey of 2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate?
The InChIKey is HKRZIYGIXCOAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-9(2)5-15-16(12,13)8-11(10(3)4)6-14-7-11/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate?
2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate has a molecular weight of 250.36 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate is sourced from PubChem (CID 140915606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).