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

C19H26O6S — CID 122551577

IUPACbutyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfinylbenzoate
SMILESC=Cc1ccc(S(C)=O)c(C(=O)OCCCC)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C19H26O6S/c1-7-9-12-23-17(20)15-14(26(6)22)11-10-13(8-2)16(15)24-18(21)25-19(3,4)5/h8,10-11H,2,7,9,12H2,1,3-6H3
InChIKeyCXKOVCCIDBDYAN-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.34
Rot. Bonds7

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

butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfinylbenzoate (PubChem CID 122551577) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfinylbenzoate.

Molecular Properties

Compound Namebutyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfinylbenzoate
PubChem CID122551577
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Namebutyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfinylbenzoate
SMILESC=Cc1ccc(S(C)=O)c(C(=O)OCCCC)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C19H26O6S/c1-7-9-12-23-17(20)15-14(26(6)22)11-10-13(8-2)16(15)24-18(21)25-19(3,4)5/h8,10-11H,2,7,9,12H2,1,3-6H3
InChIKeyCXKOVCCIDBDYAN-UHFFFAOYSA-N
XLogP4.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylsulfinylbenzoate?
The IUPAC name of butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfinylbenzoate (CID 122551577) is butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfinylbenzoate.
What is the SMILES notation for butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfinylbenzoate?
The canonical SMILES for butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfinylbenzoate is C=Cc1ccc(S(C)=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-methylsulfinylbenzoate?
The InChIKey is CXKOVCCIDBDYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6S/c1-7-9-12-23-17(20)15-14(26(6)22)11-10-13(8-2)16(15)24-18(21)25-19(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-methylsulfinylbenzoate?
butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfinylbenzoate has a molecular weight of 382.48 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfinylbenzoate is sourced from PubChem (CID 122551577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).