5-ethyl-4-nitrothiophene-2-sulfonic acid

C6H7NO5S2 — CID 87798792

IUPAC5-ethyl-4-nitrothiophene-2-sulfonic acid
SMILESCCc1sc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H7NO5S2/c1-2-5-4(7(8)9)3-6(13-5)14(10,11)12/h3H,2H2,1H3,(H,10,11,12)
InChIKeyXAOBBFLEBSBYRA-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.47
Rot. Bonds3

About 5-ethyl-4-nitrothiophene-2-sulfonic acid

5-ethyl-4-nitrothiophene-2-sulfonic acid (PubChem CID 87798792) has the molecular formula C6H7NO5S2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 5-ethyl-4-nitrothiophene-2-sulfonic acid.

Molecular Properties

Compound Name5-ethyl-4-nitrothiophene-2-sulfonic acid
PubChem CID87798792
Molecular FormulaC6H7NO5S2
Molecular Weight237.26 g/mol
Exact Mass236.98
IUPAC Name5-ethyl-4-nitrothiophene-2-sulfonic acid
SMILESCCc1sc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H7NO5S2/c1-2-5-4(7(8)9)3-6(13-5)14(10,11)12/h3H,2H2,1H3,(H,10,11,12)
InChIKeyXAOBBFLEBSBYRA-UHFFFAOYSA-N
XLogP1.47
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.47
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-nitrothiophene-2-sulfonic acid;silver
CID 76602645
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-nitrothiophene-2-sulfonic acid;hydrochloride
CID 174905083
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
CID 131880892
CID 131880892
5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80741832
2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid
CID 80735306
3,4-dinitrobenzenesulfonic acid
CID 21271067
4-dodecyl-3,5-dinitrobenzenesulfonic acid
CID 58734835
4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
CID 118822210
5-amino-N-ethyl-4-nitro-N-propylthiophene-2-sulfonamide
CID 80746267
5-chloro-4-nitrothiophene-2-sulfonamide
CID 2735782

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-nitrothiophene-2-sulfonic acid?
The IUPAC name of 5-ethyl-4-nitrothiophene-2-sulfonic acid (CID 87798792) is 5-ethyl-4-nitrothiophene-2-sulfonic acid.
What is the SMILES notation for 5-ethyl-4-nitrothiophene-2-sulfonic acid?
The canonical SMILES for 5-ethyl-4-nitrothiophene-2-sulfonic acid is CCc1sc(S(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 5-ethyl-4-nitrothiophene-2-sulfonic acid?
The InChIKey is XAOBBFLEBSBYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5S2/c1-2-5-4(7(8)9)3-6(13-5)14(10,11)12/h3H,2H2,1H3,(H,10,11,12).
What are the key properties of 5-ethyl-4-nitrothiophene-2-sulfonic acid?
5-ethyl-4-nitrothiophene-2-sulfonic acid has a molecular weight of 237.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-nitrothiophene-2-sulfonic acid is sourced from PubChem (CID 87798792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).