2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol

C16H17BrO3S — CID 102550046

IUPAC2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol
SMILESCCS(=O)(=O)C(Br)C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H17BrO3S/c1-2-21(19,20)16(17)15(18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15-16,18H,2H2,1H3
InChIKeyAPQWIEYFZHXVEA-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.54
Rot. Bonds5

About 2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol

2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol (PubChem CID 102550046) has the molecular formula C16H17BrO3S and a molecular weight of 369.28 g/mol. Its IUPAC name is 2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol.

Molecular Properties

Compound Name2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol
PubChem CID102550046
Molecular FormulaC16H17BrO3S
Molecular Weight369.28 g/mol
Exact Mass368.01
IUPAC Name2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol
SMILESCCS(=O)(=O)C(Br)C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H17BrO3S/c1-2-21(19,20)16(17)15(18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15-16,18H,2H2,1H3
InChIKeyAPQWIEYFZHXVEA-UHFFFAOYSA-N
XLogP3.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol?
The IUPAC name of 2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol (CID 102550046) is 2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol.
What is the SMILES notation for 2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol?
The canonical SMILES for 2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol is CCS(=O)(=O)C(Br)C(O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol?
The InChIKey is APQWIEYFZHXVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3S/c1-2-21(19,20)16(17)15(18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15-16,18H,2H2,1H3.
What are the key properties of 2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol?
2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol has a molecular weight of 369.28 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol is sourced from PubChem (CID 102550046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).