2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate

C12H28O4S — CID 91001998

IUPAC2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate
SMILESCCC(C)C.CCC(C)OCCS(=O)(=O)OC
InChIInChI=1S/C7H16O4S.C5H12/c1-4-7(2)11-5-6-12(8,9)10-3;1-4-5(2)3/h7H,4-6H2,1-3H3;5H,4H2,1-3H3
InChIKeyZBEFMFIWWJGHIL-UHFFFAOYSA-N
MW268.42 g/mol
LogP2.83
Rot. Bonds7

About 2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate

2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate (PubChem CID 91001998) has the molecular formula C12H28O4S and a molecular weight of 268.42 g/mol. Its IUPAC name is 2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate.

Molecular Properties

Compound Name2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate
PubChem CID91001998
Molecular FormulaC12H28O4S
Molecular Weight268.42 g/mol
Exact Mass268.17
IUPAC Name2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate
SMILESCCC(C)C.CCC(C)OCCS(=O)(=O)OC
InChIInChI=1S/C7H16O4S.C5H12/c1-4-7(2)11-5-6-12(8,9)10-3;1-4-5(2)3/h7H,4-6H2,1-3H3;5H,4H2,1-3H3
InChIKeyZBEFMFIWWJGHIL-UHFFFAOYSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 52.83
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

Propan-2-yl 2-propan-2-yloxyethanesulfonate
CID 177801654
2-Propoxypropylmethane sulfonate
CID 19880008
Propan-2-yl 2-methylpropane-1-sulfonate
CID 22436762
Butan-2-yl 2-methylpropane-1-sulfonate
CID 22436847
Methyl 2-butan-2-yloxyethanesulfonate
CID 57882964
Ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate
CID 57882965
Methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate
CID 59789561
3-(2-Methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate
CID 59892868
3-Methyl-1-(2-propan-2-yloxyethylsulfonyl)butane
CID 78876710
3-Methylbutan-2-yl pentane-1-sulfonate
CID 89438992
3-Methylbutan-2-yl 2-methylpropane-2-sulfonate
CID 89439656
3-Methylbutan-2-yl butane-1-sulfonate
CID 89440028

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate?
The IUPAC name of 2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate (CID 91001998) is 2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate.
What is the SMILES notation for 2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate?
The canonical SMILES for 2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate is CCC(C)C.CCC(C)OCCS(=O)(=O)OC.
What is the InChIKey of 2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate?
The InChIKey is ZBEFMFIWWJGHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S.C5H12/c1-4-7(2)11-5-6-12(8,9)10-3;1-4-5(2)3/h7H,4-6H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of 2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate?
2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate has a molecular weight of 268.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;methyl 2-butan-2-yloxyethanesulfonate is sourced from PubChem (CID 91001998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).