1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene

C13H19BrO4S — CID 64637896

IUPAC1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene
SMILESCCOC(CCS(=O)(=O)c1cccc(Br)c1)OCC
InChIInChI=1S/C13H19BrO4S/c1-3-17-13(18-4-2)8-9-19(15,16)12-7-5-6-11(14)10-12/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKeyUCZKHAODQUODBT-UHFFFAOYSA-N
MW351.26 g/mol
LogP3.01
Rot. Bonds8

About 1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene

1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene (PubChem CID 64637896) has the molecular formula C13H19BrO4S and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene
PubChem CID64637896
Molecular FormulaC13H19BrO4S
Molecular Weight351.26 g/mol
Exact Mass350.02
IUPAC Name1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene
SMILESCCOC(CCS(=O)(=O)c1cccc(Br)c1)OCC
InChIInChI=1S/C13H19BrO4S/c1-3-17-13(18-4-2)8-9-19(15,16)12-7-5-6-11(14)10-12/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKeyUCZKHAODQUODBT-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene?
The IUPAC name of 1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene (CID 64637896) is 1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene?
The canonical SMILES for 1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene is CCOC(CCS(=O)(=O)c1cccc(Br)c1)OCC.
What is the InChIKey of 1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene?
The InChIKey is UCZKHAODQUODBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO4S/c1-3-17-13(18-4-2)8-9-19(15,16)12-7-5-6-11(14)10-12/h5-7,10,13H,3-4,8-9H2,1-2H3.
What are the key properties of 1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene?
1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene has a molecular weight of 351.26 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,3-diethoxypropylsulfonyl)benzene is sourced from PubChem (CID 64637896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).