(1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride

C34H49ClO14S2 — CID 160649722

IUPAC(1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride
SMILESCCCCOC(=O)C(C)OC(=O)C(C)O.CCCCOC(=O)C(C)OC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C17H24O7S.C10H18O5.C7H7ClO2S/c1-5-6-11-22-16(18)13(3)23-17(19)14(4)24-25(20,21)15-9-7-12(2)8-10-15;1-4-5-6-14-10(13)8(3)15-9(12)7(2)11;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,13-14H,5-6,11H2,1-4H3;7-8,11H,4-6H2,1-3H3;2-5H,1H3
InChIKeyRKGKQCYPSJKGDO-UHFFFAOYSA-N
MW781.34 g/mol
LogP4.93
Rot. Bonds16

About (1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride

(1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride (PubChem CID 160649722) has the molecular formula C34H49ClO14S2 and a molecular weight of 781.34 g/mol. Its IUPAC name is (1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name(1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride
PubChem CID160649722
Molecular FormulaC34H49ClO14S2
Molecular Weight781.34 g/mol
Exact Mass780.23
IUPAC Name(1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride
SMILESCCCCOC(=O)C(C)OC(=O)C(C)O.CCCCOC(=O)C(C)OC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C17H24O7S.C10H18O5.C7H7ClO2S/c1-5-6-11-22-16(18)13(3)23-17(19)14(4)24-25(20,21)15-9-7-12(2)8-10-15;1-4-5-6-14-10(13)8(3)15-9(12)7(2)11;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,13-14H,5-6,11H2,1-4H3;7-8,11H,4-6H2,1-3H3;2-5H,1H3
InChIKeyRKGKQCYPSJKGDO-UHFFFAOYSA-N
XLogP4.93
TPSA202.94 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.34
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
(1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate
CID 172847103
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
[1-(1-ethoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 85434603
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
(3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride
CID 160912579
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485

Frequently Asked Questions

What is the IUPAC name of (1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride?
The IUPAC name of (1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride (CID 160649722) is (1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride.
What is the SMILES notation for (1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride?
The canonical SMILES for (1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride is CCCCOC(=O)C(C)OC(=O)C(C)O.CCCCOC(=O)C(C)OC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of (1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride?
The InChIKey is RKGKQCYPSJKGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O7S.C10H18O5.C7H7ClO2S/c1-5-6-11-22-16(18)13(3)23-17(19)14(4)24-25(20,21)15-9-7-12(2)8-10-15;1-4-5-6-14-10(13)8(3)15-9(12)7(2)11;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,13-14H,5-6,11H2,1-4H3;7-8,11H,4-6H2,1-3H3;2-5H,1H3.
What are the key properties of (1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride?
(1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride has a molecular weight of 781.34 g/mol, XLogP of 4.93, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 160649722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).