3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene

C12H9BrCl2O2S2 — CID 102836321

IUPAC3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
SMILESCS(=O)(=O)c1cccc(C(Cl)c2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C12H9BrCl2O2S2/c1-19(16,17)8-4-2-3-7(5-8)11(14)10-6-9(13)12(15)18-10/h2-6,11H,1H3
InChIKeyUXAKIIYEHQVPDD-UHFFFAOYSA-N
MW400.15 g/mol
LogP4.90
Rot. Bonds3

About 3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene

3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene (PubChem CID 102836321) has the molecular formula C12H9BrCl2O2S2 and a molecular weight of 400.15 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
PubChem CID102836321
Molecular FormulaC12H9BrCl2O2S2
Molecular Weight400.15 g/mol
Exact Mass397.86
IUPAC Name3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
SMILESCS(=O)(=O)c1cccc(C(Cl)c2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C12H9BrCl2O2S2/c1-19(16,17)8-4-2-3-7(5-8)11(14)10-6-9(13)12(15)18-10/h2-6,11H,1H3
InChIKeyUXAKIIYEHQVPDD-UHFFFAOYSA-N
XLogP4.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.15
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene
CID 61082520
2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
CID 61085021
1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
CID 81474086
3-bromo-5-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-chlorothiophene
CID 102836567
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108
1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085396
3-bromo-2-chloro-5-[chloro-(2-chloro-3-methylphenyl)methyl]thiophene
CID 102836292
(3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol
CID 65278954
(4-chlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61101064
3-bromo-5-[bromo-(3-bromophenyl)methyl]-2-chlorothiophene
CID 102836839
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105399923

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene?
The IUPAC name of 3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene (CID 102836321) is 3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene.
What is the SMILES notation for 3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene?
The canonical SMILES for 3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene is CS(=O)(=O)c1cccc(C(Cl)c2cc(Br)c(Cl)s2)c1.
What is the InChIKey of 3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene?
The InChIKey is UXAKIIYEHQVPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2O2S2/c1-19(16,17)8-4-2-3-7(5-8)11(14)10-6-9(13)12(15)18-10/h2-6,11H,1H3.
What are the key properties of 3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene?
3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene has a molecular weight of 400.15 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene is sourced from PubChem (CID 102836321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).