1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene

C16H16Br2O4S2 — CID 118627455

IUPAC1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
SMILESCCCC(S(=O)(=O)c1cccc(Br)c1)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H16Br2O4S2/c1-2-5-16(23(19,20)14-8-3-6-12(17)10-14)24(21,22)15-9-4-7-13(18)11-15/h3-4,6-11,16H,2,5H2,1H3
InChIKeyUOZRVDXSKLDYGG-UHFFFAOYSA-N
MW496.24 g/mol
LogP4.59
Rot. Bonds6

About 1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene

1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene (PubChem CID 118627455) has the molecular formula C16H16Br2O4S2 and a molecular weight of 496.24 g/mol. Its IUPAC name is 1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
PubChem CID118627455
Molecular FormulaC16H16Br2O4S2
Molecular Weight496.24 g/mol
Exact Mass493.89
IUPAC Name1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
SMILESCCCC(S(=O)(=O)c1cccc(Br)c1)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H16Br2O4S2/c1-2-5-16(23(19,20)14-8-3-6-12(17)10-14)24(21,22)15-9-4-7-13(18)11-15/h3-4,6-11,16H,2,5H2,1H3
InChIKeyUOZRVDXSKLDYGG-UHFFFAOYSA-N
XLogP4.59
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.24
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510419
2-(3-bromophenyl)sulfonylbutanenitrile
CID 62803557
2-(3-bromophenyl)sulfonylpentan-3-amine
CID 64674046
3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
CID 64673849
1-bromo-3-(difluoromethylsulfonyl)benzene
CID 102538433
3-bromo-N-methyl-N-propylbenzenesulfonamide
CID 60823312
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
CID 64676423
1-(3-bromophenyl)sulfonylbutan-2-amine
CID 64675037
3-amino-2-(3-bromophenyl)sulfonylpropanoic acid
CID 64693403
lithium 3-bromobenzenesulfonate
CID 139842272
3-bromo-N-hexylbenzenesulfonamide
CID 31481292

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene?
The IUPAC name of 1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene (CID 118627455) is 1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene.
What is the SMILES notation for 1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene?
The canonical SMILES for 1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene is CCCC(S(=O)(=O)c1cccc(Br)c1)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene?
The InChIKey is UOZRVDXSKLDYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O4S2/c1-2-5-16(23(19,20)14-8-3-6-12(17)10-14)24(21,22)15-9-4-7-13(18)11-15/h3-4,6-11,16H,2,5H2,1H3.
What are the key properties of 1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene?
1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene has a molecular weight of 496.24 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene is sourced from PubChem (CID 118627455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).