1-(3-bromopropylsulfonyl)butane

C7H15BrO2S — CID 12518301

IUPAC1-(3-bromopropylsulfonyl)butane
SMILESCCCCS(=O)(=O)CCCBr
InChIInChI=1S/C7H15BrO2S/c1-2-3-6-11(9,10)7-4-5-8/h2-7H2,1H3
InChIKeyJNICWCNNRLAWNC-UHFFFAOYSA-N
MW243.17 g/mol
LogP1.99
Rot. Bonds6

About 1-(3-bromopropylsulfonyl)butane

1-(3-bromopropylsulfonyl)butane (PubChem CID 12518301) has the molecular formula C7H15BrO2S and a molecular weight of 243.17 g/mol. Its IUPAC name is 1-(3-bromopropylsulfonyl)butane.

Molecular Properties

Compound Name1-(3-bromopropylsulfonyl)butane
PubChem CID12518301
Molecular FormulaC7H15BrO2S
Molecular Weight243.17 g/mol
Exact Mass242.00
IUPAC Name1-(3-bromopropylsulfonyl)butane
SMILESCCCCS(=O)(=O)CCCBr
InChIInChI=1S/C7H15BrO2S/c1-2-3-6-11(9,10)7-4-5-8/h2-7H2,1H3
InChIKeyJNICWCNNRLAWNC-UHFFFAOYSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 51.99
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-(3-bromopropylsulfonyl)butane?
The IUPAC name of 1-(3-bromopropylsulfonyl)butane (CID 12518301) is 1-(3-bromopropylsulfonyl)butane.
What is the SMILES notation for 1-(3-bromopropylsulfonyl)butane?
The canonical SMILES for 1-(3-bromopropylsulfonyl)butane is CCCCS(=O)(=O)CCCBr.
What is the InChIKey of 1-(3-bromopropylsulfonyl)butane?
The InChIKey is JNICWCNNRLAWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO2S/c1-2-3-6-11(9,10)7-4-5-8/h2-7H2,1H3.
What are the key properties of 1-(3-bromopropylsulfonyl)butane?
1-(3-bromopropylsulfonyl)butane has a molecular weight of 243.17 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropylsulfonyl)butane is sourced from PubChem (CID 12518301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).