1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene

C12H16Br2O2S — CID 65014192

IUPAC1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene
SMILESCCCC(CBr)CS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H16Br2O2S/c1-2-5-10(8-13)9-17(15,16)12-7-4-3-6-11(12)14/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyHQRRWIMHUSALKX-UHFFFAOYSA-N
MW384.13 g/mol
LogP4.03
Rot. Bonds6

About 1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene

1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene (PubChem CID 65014192) has the molecular formula C12H16Br2O2S and a molecular weight of 384.13 g/mol. Its IUPAC name is 1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene
PubChem CID65014192
Molecular FormulaC12H16Br2O2S
Molecular Weight384.13 g/mol
Exact Mass381.92
IUPAC Name1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene
SMILESCCCC(CBr)CS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H16Br2O2S/c1-2-5-10(8-13)9-17(15,16)12-7-4-3-6-11(12)14/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyHQRRWIMHUSALKX-UHFFFAOYSA-N
XLogP4.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.13
LogP ≤ 54.03
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-2-[2-(bromomethyl)pentylsulfonyl]benzene?
The IUPAC name of 1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene (CID 65014192) is 1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene?
The canonical SMILES for 1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene is CCCC(CBr)CS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene?
The InChIKey is HQRRWIMHUSALKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O2S/c1-2-5-10(8-13)9-17(15,16)12-7-4-3-6-11(12)14/h3-4,6-7,10H,2,5,8-9H2,1H3.
What are the key properties of 1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene?
1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene has a molecular weight of 384.13 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene is sourced from PubChem (CID 65014192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).