5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid

C12H8BrNO5S — CID 63943003

IUPAC5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C12H8BrNO5S/c13-9-5-8(14(17)18)2-1-7(9)6-20-11-4-3-10(19-11)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyDUOVVWGCSMGHJH-UHFFFAOYSA-N
MW358.17 g/mol
LogP3.94
Rot. Bonds5

About 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid

5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid (PubChem CID 63943003) has the molecular formula C12H8BrNO5S and a molecular weight of 358.17 g/mol. Its IUPAC name is 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
PubChem CID63943003
Molecular FormulaC12H8BrNO5S
Molecular Weight358.17 g/mol
Exact Mass356.93
IUPAC Name5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C12H8BrNO5S/c13-9-5-8(14(17)18)2-1-7(9)6-20-11-4-3-10(19-11)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyDUOVVWGCSMGHJH-UHFFFAOYSA-N
XLogP3.94
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
CID 60791994
3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
CID 102765714
5-[(2-bromo-5-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 103009522
5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid
CID 63942958
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20990292
5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 106891240
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79114040
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 60791058

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid (CID 63943003) is 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid is O=C(O)c1ccc(SCc2ccc([N+](=O)[O-])cc2Br)o1.
What is the InChIKey of 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid?
The InChIKey is DUOVVWGCSMGHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO5S/c13-9-5-8(14(17)18)2-1-7(9)6-20-11-4-3-10(19-11)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid?
5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid has a molecular weight of 358.17 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 63943003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).