acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate

C17H26O7S — CID 158774435

IUPACacetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate
SMILESCC(=O)O.CCCCOC(=O)C(C)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H22O5S.C2H4O2/c1-3-4-10-19-15(16)13(2)11-20-21(17,18)12-14-8-6-5-7-9-14;1-2(3)4/h5-9,13H,3-4,10-12H2,1-2H3;1H3,(H,3,4)
InChIKeyHFAXEGFRETWXKY-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.60
Rot. Bonds9

About acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate

acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate (PubChem CID 158774435) has the molecular formula C17H26O7S and a molecular weight of 374.46 g/mol. Its IUPAC name is acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate.

Molecular Properties

Compound Nameacetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate
PubChem CID158774435
Molecular FormulaC17H26O7S
Molecular Weight374.46 g/mol
Exact Mass374.14
IUPAC Nameacetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate
SMILESCC(=O)O.CCCCOC(=O)C(C)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H22O5S.C2H4O2/c1-3-4-10-19-15(16)13(2)11-20-21(17,18)12-14-8-6-5-7-9-14;1-2(3)4/h5-9,13H,3-4,10-12H2,1-2H3;1H3,(H,3,4)
InChIKeyHFAXEGFRETWXKY-UHFFFAOYSA-N
XLogP2.60
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate
CID 141409077
Ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate
CID 155776740
Ethyl 3-(benzylsulfonyl)propionate
CID 242412
Methyl 2-methyl-3-[(4-methylbenzenesulfonyl)oxy]propanoate
CID 13102437
ethyl 2-[(E)-2-phenylethenyl]sulfonylacetate
CID 101789869
Sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropane-1-sulfonic acid
CID 24183211
(2S)-2-methyl-3-(4-methylphenyl)sulfonyloxypropanoic acid
CID 10706347
Methyl (2S)-2-methyl-3-[[(4-methylphenyl)sulfonyl]oxy]propanoate
CID 11032998
[2-(Acetyloxymethyl)-4-(4-methylphenyl)sulfonyloxybutyl] acetate
CID 11302804
Methyl (2R)-2-methyl-3-[[(4-methylphenyl)sulfonyl]oxy]propanoate
CID 13102438
Methyl 3-benzylsulfonyloxy-2-methylpropanoate
CID 13102441
methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate
CID 13102442

Frequently Asked Questions

What is the IUPAC name of acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate?
The IUPAC name of acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate (CID 158774435) is acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate.
What is the SMILES notation for acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate?
The canonical SMILES for acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate is CC(=O)O.CCCCOC(=O)C(C)COS(=O)(=O)Cc1ccccc1.
What is the InChIKey of acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate?
The InChIKey is HFAXEGFRETWXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S.C2H4O2/c1-3-4-10-19-15(16)13(2)11-20-21(17,18)12-14-8-6-5-7-9-14;1-2(3)4/h5-9,13H,3-4,10-12H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate?
acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate has a molecular weight of 374.46 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate is sourced from PubChem (CID 158774435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).