3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid

C12H9NO6S2 — CID 63640780

IUPAC3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H9NO6S2/c14-12(15)11-8(5-6-20-11)7-21(18,19)10-4-2-1-3-9(10)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyZBFSZVZWLDQOQY-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.33
Rot. Bonds5

About 3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid

3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 63640780) has the molecular formula C12H9NO6S2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID63640780
Molecular FormulaC12H9NO6S2
Molecular Weight327.34 g/mol
Exact Mass326.99
IUPAC Name3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H9NO6S2/c14-12(15)11-8(5-6-20-11)7-21(18,19)10-4-2-1-3-9(10)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyZBFSZVZWLDQOQY-UHFFFAOYSA-N
XLogP2.33
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde
CID 87211863
3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63640080
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 114935559
1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone
CID 7783962
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369
2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid
CID 50894406
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
5-(2-nitrophenyl)sulfonyl-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 42888748
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid (CID 63640780) is 3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is ZBFSZVZWLDQOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6S2/c14-12(15)11-8(5-6-20-11)7-21(18,19)10-4-2-1-3-9(10)13(16)17/h1-6H,7H2,(H,14,15).
What are the key properties of 3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63640780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).