1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene

C15H15BrO2S — CID 93484609

IUPAC1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccc([C@H](Br)c2ccccc2)cc1
InChIInChI=1S/C15H15BrO2S/c1-2-19(17,18)14-10-8-13(9-11-14)15(16)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3/t15-/m1/s1
InChIKeyMCLAVHQBTIMMCD-OAHLLOKOSA-N
MW339.25 g/mol
LogP3.96
Rot. Bonds4

About 1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene

1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene (PubChem CID 93484609) has the molecular formula C15H15BrO2S and a molecular weight of 339.25 g/mol. Its IUPAC name is 1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene.

Molecular Properties

Compound Name1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene
PubChem CID93484609
Molecular FormulaC15H15BrO2S
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC Name1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccc([C@H](Br)c2ccccc2)cc1
InChIInChI=1S/C15H15BrO2S/c1-2-19(17,18)14-10-8-13(9-11-14)15(16)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3/t15-/m1/s1
InChIKeyMCLAVHQBTIMMCD-OAHLLOKOSA-N
XLogP3.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene
CID 22767119
2-(4-ethylsulfonylphenyl)-1-phenylethanamine
CID 63197025
amino-(4-ethylsulfonylphenyl)methanol
CID 116939662
amino-(4-ethylsulfonylphenyl)methanethiol
CID 116939510
ethylsulfonylbenzene;phenol
CID 174951751
2-amino-1-(4-ethylsulfonylphenyl)ethanethiol
CID 116868654
2-(4-ethylsulfonylphenyl)-2-fluoroethanol
CID 105425917
4-ethylsulfonyl-N-phenylbenzenesulfonamide
CID 87026098
N-[(1R)-1-(4-ethylsulfonylphenyl)ethyl]-2-methyl-1-phenylpropan-2-amine
CID 97258597
2-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 167377603
(1R,2R)-1-amino-1-(4-ethylsulfonylphenyl)propan-2-ol
CID 121290550
1-[bromo(phenyl)methyl]-4-(2-methylpropyl)benzene
CID 19010746

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene?
The IUPAC name of 1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene (CID 93484609) is 1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene.
What is the SMILES notation for 1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene?
The canonical SMILES for 1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene is CCS(=O)(=O)c1ccc([C@H](Br)c2ccccc2)cc1.
What is the InChIKey of 1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene?
The InChIKey is MCLAVHQBTIMMCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15BrO2S/c1-2-19(17,18)14-10-8-13(9-11-14)15(16)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene?
1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene has a molecular weight of 339.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene is sourced from PubChem (CID 93484609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).