1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene

C15H15BrO2S — CID 25260253

IUPAC1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccccc2[C@@H](C)Br)cc1
InChIInChI=1S/C15H15BrO2S/c1-11-7-9-13(10-8-11)19(17,18)15-6-4-3-5-14(15)12(2)16/h3-10,12H,1-2H3/t12-/m1/s1
InChIKeyNPDRUDMQRFTCBH-GFCCVEGCSA-N
MW339.25 g/mol
LogP4.28
Rot. Bonds3

About 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene

1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene (PubChem CID 25260253) has the molecular formula C15H15BrO2S and a molecular weight of 339.25 g/mol. Its IUPAC name is 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene.

Molecular Properties

Compound Name1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene
PubChem CID25260253
Molecular FormulaC15H15BrO2S
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC Name1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccccc2[C@@H](C)Br)cc1
InChIInChI=1S/C15H15BrO2S/c1-11-7-9-13(10-8-11)19(17,18)15-6-4-3-5-14(15)12(2)16/h3-10,12H,1-2H3/t12-/m1/s1
InChIKeyNPDRUDMQRFTCBH-GFCCVEGCSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.28
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-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
2-(4-methylphenyl)sulfonylbenzenesulfonate
CID 22251002
2-(4-methylphenyl)sulfonylphenol
CID 10879464
4-(2-propan-2-ylphenyl)sulfonylphenol
CID 19759097
1,2,3-tris-(4-methylphenyl)sulfonylbenzene
CID 18699518
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-bromo-2-[1-(4-methylphenyl)sulfonylethyl]benzene
CID 10903898
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione
CID 23048682
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene?
The IUPAC name of 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene (CID 25260253) is 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene.
What is the SMILES notation for 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene?
The canonical SMILES for 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene is Cc1ccc(S(=O)(=O)c2ccccc2[C@@H](C)Br)cc1.
What is the InChIKey of 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene?
The InChIKey is NPDRUDMQRFTCBH-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15BrO2S/c1-11-7-9-13(10-8-11)19(17,18)15-6-4-3-5-14(15)12(2)16/h3-10,12H,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene?
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene has a molecular weight of 339.25 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene is sourced from PubChem (CID 25260253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).