1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate

C19H23BrO6S — CID 78142793

IUPAC1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate
SMILESCCC(COCc1ccc(OC)c(OC)c1)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H23BrO6S/c1-4-16(26-27(21,22)17-8-6-15(20)7-9-17)13-25-12-14-5-10-18(23-2)19(11-14)24-3/h5-11,16H,4,12-13H2,1-3H3
InChIKeyGOEWLTPHDYWOPL-UHFFFAOYSA-N
MW459.36 g/mol
LogP4.17
Rot. Bonds10

About 1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate

1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate (PubChem CID 78142793) has the molecular formula C19H23BrO6S and a molecular weight of 459.36 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate
PubChem CID78142793
Molecular FormulaC19H23BrO6S
Molecular Weight459.36 g/mol
Exact Mass458.04
IUPAC Name1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate
SMILESCCC(COCc1ccc(OC)c(OC)c1)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H23BrO6S/c1-4-16(26-27(21,22)17-8-6-15(20)7-9-17)13-25-12-14-5-10-18(23-2)19(11-14)24-3/h5-11,16H,4,12-13H2,1-3H3
InChIKeyGOEWLTPHDYWOPL-UHFFFAOYSA-N
XLogP4.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate (CID 78142793) is 1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate is CCC(COCc1ccc(OC)c(OC)c1)OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate?
The InChIKey is GOEWLTPHDYWOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO6S/c1-4-16(26-27(21,22)17-8-6-15(20)7-9-17)13-25-12-14-5-10-18(23-2)19(11-14)24-3/h5-11,16H,4,12-13H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate?
1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate has a molecular weight of 459.36 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl 4-bromobenzenesulfonate is sourced from PubChem (CID 78142793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).