1-bromo-3-(3-bromopropylsulfonyl)propane

C6H12Br2O2S — CID 87410641

IUPAC1-bromo-3-(3-bromopropylsulfonyl)propane
SMILESO=S(=O)(CCCBr)CCCBr
InChIInChI=1S/C6H12Br2O2S/c7-3-1-5-11(9,10)6-2-4-8/h1-6H2
InChIKeyAQBAYHCUFCGGNB-UHFFFAOYSA-N
MW308.04 g/mol
LogP1.97
Rot. Bonds6

About 1-bromo-3-(3-bromopropylsulfonyl)propane

1-bromo-3-(3-bromopropylsulfonyl)propane (PubChem CID 87410641) has the molecular formula C6H12Br2O2S and a molecular weight of 308.04 g/mol. Its IUPAC name is 1-bromo-3-(3-bromopropylsulfonyl)propane.

Molecular Properties

Compound Name1-bromo-3-(3-bromopropylsulfonyl)propane
PubChem CID87410641
Molecular FormulaC6H12Br2O2S
Molecular Weight308.04 g/mol
Exact Mass305.89
IUPAC Name1-bromo-3-(3-bromopropylsulfonyl)propane
SMILESO=S(=O)(CCCBr)CCCBr
InChIInChI=1S/C6H12Br2O2S/c7-3-1-5-11(9,10)6-2-4-8/h1-6H2
InChIKeyAQBAYHCUFCGGNB-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.04
LogP ≤ 51.97
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 1-bromo-3-(3-bromopropylsulfonyl)propane?
The IUPAC name of 1-bromo-3-(3-bromopropylsulfonyl)propane (CID 87410641) is 1-bromo-3-(3-bromopropylsulfonyl)propane.
What is the SMILES notation for 1-bromo-3-(3-bromopropylsulfonyl)propane?
The canonical SMILES for 1-bromo-3-(3-bromopropylsulfonyl)propane is O=S(=O)(CCCBr)CCCBr.
What is the InChIKey of 1-bromo-3-(3-bromopropylsulfonyl)propane?
The InChIKey is AQBAYHCUFCGGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O2S/c7-3-1-5-11(9,10)6-2-4-8/h1-6H2.
What are the key properties of 1-bromo-3-(3-bromopropylsulfonyl)propane?
1-bromo-3-(3-bromopropylsulfonyl)propane has a molecular weight of 308.04 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-bromopropylsulfonyl)propane is sourced from PubChem (CID 87410641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).