1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene

C14H13BrO2S — CID 2996005

IUPAC1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H13BrO2S/c1-11-2-8-14(9-3-11)18(16,17)10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3
InChIKeyCQIBZBQBIIUBEK-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.73
Rot. Bonds3

About 1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene

1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene (PubChem CID 2996005) has the molecular formula C14H13BrO2S and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
PubChem CID2996005
Molecular FormulaC14H13BrO2S
Molecular Weight325.23 g/mol
Exact Mass323.98
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H13BrO2S/c1-11-2-8-14(9-3-11)18(16,17)10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3
InChIKeyCQIBZBQBIIUBEK-UHFFFAOYSA-N
XLogP3.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline
CID 115558413
1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one
CID 167548064
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
2-[(4-bromophenyl)methylsulfonyl]-4-methylaniline
CID 81183054
5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene (CID 2996005) is 1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene?
The InChIKey is CQIBZBQBIIUBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2S/c1-11-2-8-14(9-3-11)18(16,17)10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene?
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene has a molecular weight of 325.23 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 2996005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).