2-methylpropanoyl 2-(benzenesulfonyl)butanoate

C14H18O5S — CID 174779709

IUPAC2-methylpropanoyl 2-(benzenesulfonyl)butanoate
SMILESCCC(C(=O)OC(=O)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O5S/c1-4-12(14(16)19-13(15)10(2)3)20(17,18)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3
InChIKeyDSGOKUZRELIIOU-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.96
Rot. Bonds5

About 2-methylpropanoyl 2-(benzenesulfonyl)butanoate

2-methylpropanoyl 2-(benzenesulfonyl)butanoate (PubChem CID 174779709) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-methylpropanoyl 2-(benzenesulfonyl)butanoate.

Molecular Properties

Compound Name2-methylpropanoyl 2-(benzenesulfonyl)butanoate
PubChem CID174779709
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-methylpropanoyl 2-(benzenesulfonyl)butanoate
SMILESCCC(C(=O)OC(=O)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O5S/c1-4-12(14(16)19-13(15)10(2)3)20(17,18)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3
InChIKeyDSGOKUZRELIIOU-UHFFFAOYSA-N
XLogP1.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
2-(phenylsulfonimidoyl)butanoic acid
CID 86629473
2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
CID 10854095
ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 64662891
methyl 2,5-bis(benzenesulfonyl)pentanoate
CID 57236804
methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate
CID 23726701
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065
3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one
CID 14913003

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyl 2-(benzenesulfonyl)butanoate?
The IUPAC name of 2-methylpropanoyl 2-(benzenesulfonyl)butanoate (CID 174779709) is 2-methylpropanoyl 2-(benzenesulfonyl)butanoate.
What is the SMILES notation for 2-methylpropanoyl 2-(benzenesulfonyl)butanoate?
The canonical SMILES for 2-methylpropanoyl 2-(benzenesulfonyl)butanoate is CCC(C(=O)OC(=O)C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-methylpropanoyl 2-(benzenesulfonyl)butanoate?
The InChIKey is DSGOKUZRELIIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-4-12(14(16)19-13(15)10(2)3)20(17,18)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3.
What are the key properties of 2-methylpropanoyl 2-(benzenesulfonyl)butanoate?
2-methylpropanoyl 2-(benzenesulfonyl)butanoate has a molecular weight of 298.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyl 2-(benzenesulfonyl)butanoate is sourced from PubChem (CID 174779709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).