(4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate

C11H8BrNO5S2 — CID 26528488

IUPAC(4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Br)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8BrNO5S2/c1-7-2-3-9(8(6-7)13(14)15)18-20(16,17)11-5-4-10(12)19-11/h2-6H,1H3
InChIKeyXVXGAJUNCZTHNI-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.49
Rot. Bonds4

About (4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate

(4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate (PubChem CID 26528488) has the molecular formula C11H8BrNO5S2 and a molecular weight of 378.23 g/mol. Its IUPAC name is (4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate.

Molecular Properties

Compound Name(4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate
PubChem CID26528488
Molecular FormulaC11H8BrNO5S2
Molecular Weight378.23 g/mol
Exact Mass376.90
IUPAC Name(4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Br)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8BrNO5S2/c1-7-2-3-9(8(6-7)13(14)15)18-20(16,17)11-5-4-10(12)19-11/h2-6H,1H3
InChIKeyXVXGAJUNCZTHNI-UHFFFAOYSA-N
XLogP3.49
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(4-methyl-2-nitrophenyl)thiophene-2-sulfonamide
CID 60640598
(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate
CID 60609679
(4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 10735666
(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate
CID 26528430
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
(2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate
CID 26946854
1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine
CID 52673640
(1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942250
(2,4-dinitrophenyl) thiophene-2-sulfonate
CID 13159815
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate?
The IUPAC name of (4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate (CID 26528488) is (4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate.
What is the SMILES notation for (4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate?
The canonical SMILES for (4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate is Cc1ccc(OS(=O)(=O)c2ccc(Br)s2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate?
The InChIKey is XVXGAJUNCZTHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO5S2/c1-7-2-3-9(8(6-7)13(14)15)18-20(16,17)11-5-4-10(12)19-11/h2-6H,1H3.
What are the key properties of (4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate?
(4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate has a molecular weight of 378.23 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate is sourced from PubChem (CID 26528488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).