[4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate

C17H17BrO4S — CID 52567608

IUPAC[4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate
SMILESCC(=O)CCc1ccc(OS(=O)(=O)c2ccc(C)cc2Br)cc1
InChIInChI=1S/C17H17BrO4S/c1-12-3-10-17(16(18)11-12)23(20,21)22-15-8-6-14(7-9-15)5-4-13(2)19/h3,6-11H,4-5H2,1-2H3
InChIKeyFJEGOATXCLVFPW-UHFFFAOYSA-N
MW397.29 g/mol
LogP4.05
Rot. Bonds6

About [4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate

[4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate (PubChem CID 52567608) has the molecular formula C17H17BrO4S and a molecular weight of 397.29 g/mol. Its IUPAC name is [4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate
PubChem CID52567608
Molecular FormulaC17H17BrO4S
Molecular Weight397.29 g/mol
Exact Mass396.00
IUPAC Name[4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate
SMILESCC(=O)CCc1ccc(OS(=O)(=O)c2ccc(C)cc2Br)cc1
InChIInChI=1S/C17H17BrO4S/c1-12-3-10-17(16(18)11-12)23(20,21)22-15-8-6-14(7-9-15)5-4-13(2)19/h3,6-11H,4-5H2,1-2H3
InChIKeyFJEGOATXCLVFPW-UHFFFAOYSA-N
XLogP4.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate?
The IUPAC name of [4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate (CID 52567608) is [4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate.
What is the SMILES notation for [4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate?
The canonical SMILES for [4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate is CC(=O)CCc1ccc(OS(=O)(=O)c2ccc(C)cc2Br)cc1.
What is the InChIKey of [4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate?
The InChIKey is FJEGOATXCLVFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4S/c1-12-3-10-17(16(18)11-12)23(20,21)22-15-8-6-14(7-9-15)5-4-13(2)19/h3,6-11H,4-5H2,1-2H3.
What are the key properties of [4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate?
[4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate has a molecular weight of 397.29 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate is sourced from PubChem (CID 52567608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).