(3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate

C11H22O4S — CID 140915609

IUPAC(3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate
SMILESCC(C)CCS(=O)(=O)OC1(C(C)C)COC1
InChIInChI=1S/C11H22O4S/c1-9(2)5-6-16(12,13)15-11(10(3)4)7-14-8-11/h9-10H,5-8H2,1-4H3
InChIKeyULWKJDPLQQPVRE-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.80
Rot. Bonds6

About (3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate

(3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate (PubChem CID 140915609) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is (3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate.

Molecular Properties

Compound Name(3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate
PubChem CID140915609
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name(3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate
SMILESCC(C)CCS(=O)(=O)OC1(C(C)C)COC1
InChIInChI=1S/C11H22O4S/c1-9(2)5-6-16(12,13)15-11(10(3)4)7-14-8-11/h9-10H,5-8H2,1-4H3
InChIKeyULWKJDPLQQPVRE-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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

(3-Methyloxetan-3-yl) propane-1-sulfonate
CID 130383022
2-(3-Methylbutoxy)ethyl ethanesulfonate
CID 139845377
2-Methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate
CID 140915606
(3-Methyloxetan-3-yl) ethanesulfonate
CID 154157987
(3-Methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate
CID 160603788
(3-Ethyloxetan-3-yl) ethanesulfonate
CID 174996865
2-(2-Butoxyethoxymethyl)-3-methylbutane-1-sulfonyl chloride
CID 65012476
2-{[(1-Methoxypropan-2-yl)oxy]methyl}-3-methylbutane-1-sulfonyl chloride
CID 65012631
3-Methyl-2-(2-propoxyethoxymethyl)butane-1-sulfonyl chloride
CID 65012683
2-[(2-Ethoxyethoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012932
2-[(2-Methoxyethoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013031
3-Methyl-2-(2-propan-2-yloxyethoxymethyl)butane-1-sulfonyl chloride
CID 65013082

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate?
The IUPAC name of (3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate (CID 140915609) is (3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate.
What is the SMILES notation for (3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate?
The canonical SMILES for (3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate is CC(C)CCS(=O)(=O)OC1(C(C)C)COC1.
What is the InChIKey of (3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate?
The InChIKey is ULWKJDPLQQPVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-9(2)5-6-16(12,13)15-11(10(3)4)7-14-8-11/h9-10H,5-8H2,1-4H3.
What are the key properties of (3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate?
(3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate has a molecular weight of 250.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate is sourced from PubChem (CID 140915609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).