3-bromopropylsulfonylbenzene

C9H11BrO2S — CID 12518323

IUPAC3-bromopropylsulfonylbenzene
SMILESO=S(=O)(CCCBr)c1ccccc1
InChIInChI=1S/C9H11BrO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyZJVQVMPTLHGCSC-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.25
Rot. Bonds4

About 3-bromopropylsulfonylbenzene

3-bromopropylsulfonylbenzene (PubChem CID 12518323) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 3-bromopropylsulfonylbenzene.

Molecular Properties

Compound Name3-bromopropylsulfonylbenzene
PubChem CID12518323
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name3-bromopropylsulfonylbenzene
SMILESO=S(=O)(CCCBr)c1ccccc1
InChIInChI=1S/C9H11BrO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyZJVQVMPTLHGCSC-UHFFFAOYSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropylsulfonylbenzene?
The IUPAC name of 3-bromopropylsulfonylbenzene (CID 12518323) is 3-bromopropylsulfonylbenzene.
What is the SMILES notation for 3-bromopropylsulfonylbenzene?
The canonical SMILES for 3-bromopropylsulfonylbenzene is O=S(=O)(CCCBr)c1ccccc1.
What is the InChIKey of 3-bromopropylsulfonylbenzene?
The InChIKey is ZJVQVMPTLHGCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-bromopropylsulfonylbenzene?
3-bromopropylsulfonylbenzene has a molecular weight of 263.16 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropylsulfonylbenzene is sourced from PubChem (CID 12518323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).