methyl 2-methyl-3-pentylsulfonylbutanoate

C11H22O4S — CID 107746575

IUPACmethyl 2-methyl-3-pentylsulfonylbutanoate
SMILESCCCCCS(=O)(=O)C(C)C(C)C(=O)OC
InChIInChI=1S/C11H22O4S/c1-5-6-7-8-16(13,14)10(3)9(2)11(12)15-4/h9-10H,5-8H2,1-4H3
InChIKeyMLUPFMNUUWWNBR-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.79
Rot. Bonds7

About methyl 2-methyl-3-pentylsulfonylbutanoate

methyl 2-methyl-3-pentylsulfonylbutanoate (PubChem CID 107746575) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is methyl 2-methyl-3-pentylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-pentylsulfonylbutanoate
PubChem CID107746575
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Namemethyl 2-methyl-3-pentylsulfonylbutanoate
SMILESCCCCCS(=O)(=O)C(C)C(C)C(=O)OC
InChIInChI=1S/C11H22O4S/c1-5-6-7-8-16(13,14)10(3)9(2)11(12)15-4/h9-10H,5-8H2,1-4H3
InChIKeyMLUPFMNUUWWNBR-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

Methyl 2-(1,1-dioxo-1lambda6-thiolan-3-yl)acetate
CID 290011
methyl [(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetate
CID 7116288
(1,1-Dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate
CID 166570805
2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 165416229
Dimethyl 2,2'-(sulphonylbis(methylene))bis(3-oxoacetoacetate)
CID 102949
Methyl 4-fluoro-1,1-dioxothiolane-3-carboxylate
CID 105530038
Methyl 3-fluoro-1,1-dioxothiane-4-carboxylate
CID 105530178
methyl (3R,4S)-4-fluoro-1,1-dioxothiolane-3-carboxylate
CID 105531126
methyl (3S,4R)-3-fluoro-1,1-dioxothiane-4-carboxylate
CID 105531234
methyl (3S,4S)-4-fluoro-1,1-dioxothiolane-3-carboxylate
CID 105531356
methyl (3S,4S)-3-fluoro-1,1-dioxothiane-4-carboxylate
CID 105531463
Methyl 3-(1-bicyclo[1.1.1]pentanylsulfonyl)propanoate
CID 145926352

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-pentylsulfonylbutanoate?
The IUPAC name of methyl 2-methyl-3-pentylsulfonylbutanoate (CID 107746575) is methyl 2-methyl-3-pentylsulfonylbutanoate.
What is the SMILES notation for methyl 2-methyl-3-pentylsulfonylbutanoate?
The canonical SMILES for methyl 2-methyl-3-pentylsulfonylbutanoate is CCCCCS(=O)(=O)C(C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-pentylsulfonylbutanoate?
The InChIKey is MLUPFMNUUWWNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-5-6-7-8-16(13,14)10(3)9(2)11(12)15-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-3-pentylsulfonylbutanoate?
methyl 2-methyl-3-pentylsulfonylbutanoate 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 methyl 2-methyl-3-pentylsulfonylbutanoate is sourced from PubChem (CID 107746575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).