propyl 4-bromobenzenesulfonate

C9H11BrO3S — CID 71397621

IUPACpropyl 4-bromobenzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrO3S/c1-2-7-13-14(11,12)9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3
InChIKeyABXDVLYISWZBOT-UHFFFAOYSA-N
MW279.15 g/mol
LogP2.56
Rot. Bonds4

About propyl 4-bromobenzenesulfonate

propyl 4-bromobenzenesulfonate (PubChem CID 71397621) has the molecular formula C9H11BrO3S and a molecular weight of 279.15 g/mol. Its IUPAC name is propyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Namepropyl 4-bromobenzenesulfonate
PubChem CID71397621
Molecular FormulaC9H11BrO3S
Molecular Weight279.15 g/mol
Exact Mass277.96
IUPAC Namepropyl 4-bromobenzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrO3S/c1-2-7-13-14(11,12)9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3
InChIKeyABXDVLYISWZBOT-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propyl 4-bromobenzenesulfonate?
The IUPAC name of propyl 4-bromobenzenesulfonate (CID 71397621) is propyl 4-bromobenzenesulfonate.
What is the SMILES notation for propyl 4-bromobenzenesulfonate?
The canonical SMILES for propyl 4-bromobenzenesulfonate is CCCOS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of propyl 4-bromobenzenesulfonate?
The InChIKey is ABXDVLYISWZBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-2-7-13-14(11,12)9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3.
What are the key properties of propyl 4-bromobenzenesulfonate?
propyl 4-bromobenzenesulfonate has a molecular weight of 279.15 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-bromobenzenesulfonate is sourced from PubChem (CID 71397621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).