1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene

C16H17BrO2S — CID 19883608

IUPAC1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H17BrO2S/c1-16(2,3)12-7-9-14(10-8-12)20(18,19)15-6-4-5-13(17)11-15/h4-11H,1-3H3
InChIKeyGTAGSVHMTKKXFB-UHFFFAOYSA-N
MW353.28 g/mol
LogP4.58
Rot. Bonds2

About 1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene

1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene (PubChem CID 19883608) has the molecular formula C16H17BrO2S and a molecular weight of 353.28 g/mol. Its IUPAC name is 1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene.

Molecular Properties

Compound Name1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene
PubChem CID19883608
Molecular FormulaC16H17BrO2S
Molecular Weight353.28 g/mol
Exact Mass352.01
IUPAC Name1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H17BrO2S/c1-16(2,3)12-7-9-14(10-8-12)20(18,19)15-6-4-5-13(17)11-15/h4-11H,1-3H3
InChIKeyGTAGSVHMTKKXFB-UHFFFAOYSA-N
XLogP4.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dibromo-1-(3-bromophenyl)sulfonylbenzene
CID 101290811
lithium 3-bromobenzenesulfonate
CID 139842272
1-(4-tert-butylphenyl)sulfonyl-4-propan-2-ylbenzene
CID 57430781
methyl 3-bromobenzenesulfonate
CID 21222348
4,6-bis[(3-bromophenyl)sulfonyl]dibenzofuran
CID 148827025
1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene
CID 68533166
N-(4-bromo-2-methylphenyl)-4-tert-butylbenzenesulfonamide
CID 22774646
3-(benzenesulfonyl)-N-(3-bromophenyl)benzenesulfonamide
CID 1310237
3-(3-bromophenyl)sulfonylpyridine-2,6-diamine
CID 175089095
N-[2-(3-bromophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64675828
2-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263769
3-tert-butylbenzenesulfonate
CID 22438691

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene?
The IUPAC name of 1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene (CID 19883608) is 1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene.
What is the SMILES notation for 1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene?
The canonical SMILES for 1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene is CC(C)(C)c1ccc(S(=O)(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene?
The InChIKey is GTAGSVHMTKKXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2S/c1-16(2,3)12-7-9-14(10-8-12)20(18,19)15-6-4-5-13(17)11-15/h4-11H,1-3H3.
What are the key properties of 1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene?
1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene has a molecular weight of 353.28 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene is sourced from PubChem (CID 19883608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).