1-(3-bromopropylsulfonyl)pentane

C8H17BrO2S — CID 12518302

IUPAC1-(3-bromopropylsulfonyl)pentane
SMILESCCCCCS(=O)(=O)CCCBr
InChIInChI=1S/C8H17BrO2S/c1-2-3-4-7-12(10,11)8-5-6-9/h2-8H2,1H3
InChIKeyFJLAZEBWLZDSMG-UHFFFAOYSA-N
MW257.19 g/mol
LogP2.38
Rot. Bonds7

About 1-(3-bromopropylsulfonyl)pentane

1-(3-bromopropylsulfonyl)pentane (PubChem CID 12518302) has the molecular formula C8H17BrO2S and a molecular weight of 257.19 g/mol. Its IUPAC name is 1-(3-bromopropylsulfonyl)pentane.

Molecular Properties

Compound Name1-(3-bromopropylsulfonyl)pentane
PubChem CID12518302
Molecular FormulaC8H17BrO2S
Molecular Weight257.19 g/mol
Exact Mass256.01
IUPAC Name1-(3-bromopropylsulfonyl)pentane
SMILESCCCCCS(=O)(=O)CCCBr
InChIInChI=1S/C8H17BrO2S/c1-2-3-4-7-12(10,11)8-5-6-9/h2-8H2,1H3
InChIKeyFJLAZEBWLZDSMG-UHFFFAOYSA-N
XLogP2.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropylsulfonyl)pentane?
The IUPAC name of 1-(3-bromopropylsulfonyl)pentane (CID 12518302) is 1-(3-bromopropylsulfonyl)pentane.
What is the SMILES notation for 1-(3-bromopropylsulfonyl)pentane?
The canonical SMILES for 1-(3-bromopropylsulfonyl)pentane is CCCCCS(=O)(=O)CCCBr.
What is the InChIKey of 1-(3-bromopropylsulfonyl)pentane?
The InChIKey is FJLAZEBWLZDSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO2S/c1-2-3-4-7-12(10,11)8-5-6-9/h2-8H2,1H3.
What are the key properties of 1-(3-bromopropylsulfonyl)pentane?
1-(3-bromopropylsulfonyl)pentane has a molecular weight of 257.19 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropylsulfonyl)pentane is sourced from PubChem (CID 12518302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).