1-(2,3-dibromopropylsulfonyl)-4-methylbenzene

C10H12Br2O2S — CID 15697980

IUPAC1-(2,3-dibromopropylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CC(Br)CBr)cc1
InChIInChI=1S/C10H12Br2O2S/c1-8-2-4-10(5-3-8)15(13,14)7-9(12)6-11/h2-5,9H,6-7H2,1H3
InChIKeyLGOIGJYVTYCHKC-UHFFFAOYSA-N
MW356.08 g/mol
LogP2.93
Rot. Bonds4

About 1-(2,3-dibromopropylsulfonyl)-4-methylbenzene

1-(2,3-dibromopropylsulfonyl)-4-methylbenzene (PubChem CID 15697980) has the molecular formula C10H12Br2O2S and a molecular weight of 356.08 g/mol. Its IUPAC name is 1-(2,3-dibromopropylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2,3-dibromopropylsulfonyl)-4-methylbenzene
PubChem CID15697980
Molecular FormulaC10H12Br2O2S
Molecular Weight356.08 g/mol
Exact Mass353.89
IUPAC Name1-(2,3-dibromopropylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CC(Br)CBr)cc1
InChIInChI=1S/C10H12Br2O2S/c1-8-2-4-10(5-3-8)15(13,14)7-9(12)6-11/h2-5,9H,6-7H2,1H3
InChIKeyLGOIGJYVTYCHKC-UHFFFAOYSA-N
XLogP2.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.08
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
1-(1,2-dibromoethylsulfonyl)-4-methylbenzene
CID 13203012
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
ethane;(4-methylphenyl)sulfonylmethylazanium
CID 145005108
1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
2-amino-3-(4-methylphenyl)sulfonylpropane-1-thiol
CID 147314995
(1R,2S)-3-(4-methylphenyl)sulfonyl-1,2-diphenylpropan-1-amine
CID 167596335
3-amino-4-(4-methylphenyl)sulfonylbutan-1-ol
CID 64898402
1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene
CID 69003799
1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene
CID 64996178

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dibromopropylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(2,3-dibromopropylsulfonyl)-4-methylbenzene (CID 15697980) is 1-(2,3-dibromopropylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(2,3-dibromopropylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(2,3-dibromopropylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)CC(Br)CBr)cc1.
What is the InChIKey of 1-(2,3-dibromopropylsulfonyl)-4-methylbenzene?
The InChIKey is LGOIGJYVTYCHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O2S/c1-8-2-4-10(5-3-8)15(13,14)7-9(12)6-11/h2-5,9H,6-7H2,1H3.
What are the key properties of 1-(2,3-dibromopropylsulfonyl)-4-methylbenzene?
1-(2,3-dibromopropylsulfonyl)-4-methylbenzene has a molecular weight of 356.08 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dibromopropylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 15697980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).