butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate

C19H26O7S — CID 122551575

IUPACbutyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate
SMILESC=Cc1ccc(S(C)(=O)=O)c(C(=O)OCCCC)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C19H26O7S/c1-7-9-12-24-17(20)15-14(27(6,22)23)11-10-13(8-2)16(15)25-18(21)26-19(3,4)5/h8,10-11H,2,7,9,12H2,1,3-6H3
InChIKeyNPEKBUJQXPMOKY-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.00
Rot. Bonds7

About butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate

butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate (PubChem CID 122551575) has the molecular formula C19H26O7S and a molecular weight of 398.48 g/mol. Its IUPAC name is butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate.

Molecular Properties

Compound Namebutyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate
PubChem CID122551575
Molecular FormulaC19H26O7S
Molecular Weight398.48 g/mol
Exact Mass398.14
IUPAC Namebutyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate
SMILESC=Cc1ccc(S(C)(=O)=O)c(C(=O)OCCCC)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C19H26O7S/c1-7-9-12-24-17(20)15-14(27(6,22)23)11-10-13(8-2)16(15)25-18(21)26-19(3,4)5/h8,10-11H,2,7,9,12H2,1,3-6H3
InChIKeyNPEKBUJQXPMOKY-UHFFFAOYSA-N
XLogP4.00
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate?
The IUPAC name of butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate (CID 122551575) is butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate.
What is the SMILES notation for butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate?
The canonical SMILES for butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate is C=Cc1ccc(S(C)(=O)=O)c(C(=O)OCCCC)c1OC(=O)OC(C)(C)C.
What is the InChIKey of butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate?
The InChIKey is NPEKBUJQXPMOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O7S/c1-7-9-12-24-17(20)15-14(27(6,22)23)11-10-13(8-2)16(15)25-18(21)26-19(3,4)5/h8,10-11H,2,7,9,12H2,1,3-6H3.
What are the key properties of butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate?
butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate has a molecular weight of 398.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfonylbenzoate is sourced from PubChem (CID 122551575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).