4-bromobutylsulfonylbenzene

C10H13BrO2S — CID 11482789

IUPAC4-bromobutylsulfonylbenzene
SMILESO=S(=O)(CCCCBr)c1ccccc1
InChIInChI=1S/C10H13BrO2S/c11-8-4-5-9-14(12,13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyJXPXIYVBJNQZFQ-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.64
Rot. Bonds5

About 4-bromobutylsulfonylbenzene

4-bromobutylsulfonylbenzene (PubChem CID 11482789) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 4-bromobutylsulfonylbenzene.

Molecular Properties

Compound Name4-bromobutylsulfonylbenzene
PubChem CID11482789
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name4-bromobutylsulfonylbenzene
SMILESO=S(=O)(CCCCBr)c1ccccc1
InChIInChI=1S/C10H13BrO2S/c11-8-4-5-9-14(12,13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyJXPXIYVBJNQZFQ-UHFFFAOYSA-N
XLogP2.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
5-(benzenesulfonyl)pentanal
CID 14120174
7-(benzenesulfonyl)heptanoic acid
CID 70396928
1-(3-bromopropylsulfonyl)-4-chlorobenzene
CID 10827889
N-[3-(benzenesulfonyl)propyl]-N-butylbutan-1-amine
CID 71408649
1-(6-bromohexylsulfonyl)-2-methylbenzene
CID 67518368
2-fluoroethylsulfonylbenzene
CID 66796542
N-(4-bromobutyl)benzenesulfonamide
CID 106846700
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546
1-hexylsulfonyl-4-phenylbenzene
CID 69120078

Frequently Asked Questions

What is the IUPAC name of 4-bromobutylsulfonylbenzene?
The IUPAC name of 4-bromobutylsulfonylbenzene (CID 11482789) is 4-bromobutylsulfonylbenzene.
What is the SMILES notation for 4-bromobutylsulfonylbenzene?
The canonical SMILES for 4-bromobutylsulfonylbenzene is O=S(=O)(CCCCBr)c1ccccc1.
What is the InChIKey of 4-bromobutylsulfonylbenzene?
The InChIKey is JXPXIYVBJNQZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c11-8-4-5-9-14(12,13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 4-bromobutylsulfonylbenzene?
4-bromobutylsulfonylbenzene has a molecular weight of 277.18 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutylsulfonylbenzene is sourced from PubChem (CID 11482789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).