butyl 2-(3-methylbutan-2-ylsulfonyl)acetate

C11H22O4S — CID 107746631

IUPACbutyl 2-(3-methylbutan-2-ylsulfonyl)acetate
SMILESCCCCOC(=O)CS(=O)(=O)C(C)C(C)C
InChIInChI=1S/C11H22O4S/c1-5-6-7-15-11(12)8-16(13,14)10(4)9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyMGLXLTRNOVJBGA-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.79
Rot. Bonds7

About butyl 2-(3-methylbutan-2-ylsulfonyl)acetate

butyl 2-(3-methylbutan-2-ylsulfonyl)acetate (PubChem CID 107746631) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is butyl 2-(3-methylbutan-2-ylsulfonyl)acetate.

Molecular Properties

Compound Namebutyl 2-(3-methylbutan-2-ylsulfonyl)acetate
PubChem CID107746631
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Namebutyl 2-(3-methylbutan-2-ylsulfonyl)acetate
SMILESCCCCOC(=O)CS(=O)(=O)C(C)C(C)C
InChIInChI=1S/C11H22O4S/c1-5-6-7-15-11(12)8-16(13,14)10(4)9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyMGLXLTRNOVJBGA-UHFFFAOYSA-N
XLogP1.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
octyl 2-methylsulfonylacetate
CID 88582937
2-dodecoxy-2-oxoethanesulfonate
CID 58133401
CID 88820097
CID 88820097
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
4-dodecoxy-4-oxobutane-2-sulfonic acid
CID 89364085
ethyl 2-[(2-butoxy-2-oxoethyl)-propan-2-ylamino]acetate
CID 62026057
dibutyl heptadecanedioate
CID 87117348
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
nonyl 3-methylbutanoate
CID 5463914
butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate
CID 142682611
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-methylbutan-2-ylsulfonyl)acetate?
The IUPAC name of butyl 2-(3-methylbutan-2-ylsulfonyl)acetate (CID 107746631) is butyl 2-(3-methylbutan-2-ylsulfonyl)acetate.
What is the SMILES notation for butyl 2-(3-methylbutan-2-ylsulfonyl)acetate?
The canonical SMILES for butyl 2-(3-methylbutan-2-ylsulfonyl)acetate is CCCCOC(=O)CS(=O)(=O)C(C)C(C)C.
What is the InChIKey of butyl 2-(3-methylbutan-2-ylsulfonyl)acetate?
The InChIKey is MGLXLTRNOVJBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-5-6-7-15-11(12)8-16(13,14)10(4)9(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of butyl 2-(3-methylbutan-2-ylsulfonyl)acetate?
butyl 2-(3-methylbutan-2-ylsulfonyl)acetate has a molecular weight of 250.36 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-methylbutan-2-ylsulfonyl)acetate is sourced from PubChem (CID 107746631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).