2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene

C10H4BrClN2O6S2 — CID 134104536

IUPAC2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene
SMILESO=[N+]([O-])c1c(Br)sc(S(=O)(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C10H4BrClN2O6S2/c11-9-7(13(15)16)8(14(17)18)10(21-9)22(19,20)6-3-1-5(12)2-4-6/h1-4H
InChIKeyIFFFFYZTHIFTEA-UHFFFAOYSA-N
MW427.64 g/mol
LogP3.81
Rot. Bonds4

About 2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene

2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene (PubChem CID 134104536) has the molecular formula C10H4BrClN2O6S2 and a molecular weight of 427.64 g/mol. Its IUPAC name is 2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene.

Molecular Properties

Compound Name2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene
PubChem CID134104536
Molecular FormulaC10H4BrClN2O6S2
Molecular Weight427.64 g/mol
Exact Mass425.84
IUPAC Name2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene
SMILESO=[N+]([O-])c1c(Br)sc(S(=O)(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C10H4BrClN2O6S2/c11-9-7(13(15)16)8(14(17)18)10(21-9)22(19,20)6-3-1-5(12)2-4-6/h1-4H
InChIKeyIFFFFYZTHIFTEA-UHFFFAOYSA-N
XLogP3.81
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene?
The IUPAC name of 2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene (CID 134104536) is 2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene.
What is the SMILES notation for 2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene?
The canonical SMILES for 2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene is O=[N+]([O-])c1c(Br)sc(S(=O)(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene?
The InChIKey is IFFFFYZTHIFTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClN2O6S2/c11-9-7(13(15)16)8(14(17)18)10(21-9)22(19,20)6-3-1-5(12)2-4-6/h1-4H.
What are the key properties of 2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene?
2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene has a molecular weight of 427.64 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-chlorophenyl)sulfonyl-3,4-dinitrothiophene is sourced from PubChem (CID 134104536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).