5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid

C12H9NO6S2 — CID 63377751

IUPAC5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H9NO6S2/c14-12(15)11-6-3-9(20-11)7-21(18,19)10-4-1-8(2-5-10)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyRLEYGFNCBPEKQD-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.33
Rot. Bonds5

About 5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid

5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 63377751) has the molecular formula C12H9NO6S2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID63377751
Molecular FormulaC12H9NO6S2
Molecular Weight327.34 g/mol
Exact Mass326.99
IUPAC Name5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H9NO6S2/c14-12(15)11-6-3-9(20-11)7-21(18,19)10-4-1-8(2-5-10)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyRLEYGFNCBPEKQD-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

5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63378291
5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63378264
5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid
CID 62267622
2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
CID 101096100
5-[[2-(4-nitrophenyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43474780
4-nitrobenzenesulfonic acid
CID 160847002
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
CID 131866422
CID 131866422
5-(iodomethyl)thiophene-2-carboxylic acid
CID 89145755
5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid
CID 4732645
2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene
CID 101485140

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid (CID 63377751) is 5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is RLEYGFNCBPEKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6S2/c14-12(15)11-6-3-9(20-11)7-21(18,19)10-4-1-8(2-5-10)13(16)17/h1-6H,7H2,(H,14,15).
What are the key properties of 5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
5-[(4-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 5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63377751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).