5-nitro-2-thiophen-2-ylsulfanylbenzoic acid

C11H7NO4S2 — CID 2739787

IUPAC5-nitro-2-thiophen-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Sc1cccs1
InChIInChI=1S/C11H7NO4S2/c13-11(14)8-6-7(12(15)16)3-4-9(8)18-10-2-1-5-17-10/h1-6H,(H,13,14)
InChIKeyPBQGICMIRXZYKM-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.51
Rot. Bonds4

About 5-nitro-2-thiophen-2-ylsulfanylbenzoic acid

5-nitro-2-thiophen-2-ylsulfanylbenzoic acid (PubChem CID 2739787) has the molecular formula C11H7NO4S2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-nitro-2-thiophen-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-nitro-2-thiophen-2-ylsulfanylbenzoic acid
PubChem CID2739787
Molecular FormulaC11H7NO4S2
Molecular Weight281.31 g/mol
Exact Mass280.98
IUPAC Name5-nitro-2-thiophen-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Sc1cccs1
InChIInChI=1S/C11H7NO4S2/c13-11(14)8-6-7(12(15)16)3-4-9(8)18-10-2-1-5-17-10/h1-6H,(H,13,14)
InChIKeyPBQGICMIRXZYKM-UHFFFAOYSA-N
XLogP3.51
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.51
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-Nitro-1-benzothiophene-2-carboxylic acid
CID 238939
4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid
CID 689076
4-Nitro-2-thiophen-3-ylsulfanylbenzoic acid
CID 268882
Methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 1489057
5-Nitro-2-sulfanylbenzoic acid
CID 13622272
3-(Thiophene-2-sulfonamido)benzoic acid
CID 800088
5-(4-Nitrophenyl)thiophene-2-carboxylic acid
CID 827548
4-Methylthio-3-nitrobenzoic acid
CID 542531
2-(Methylthio)-5-nitrobenzoic acid
CID 23499961
3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid
CID 268634
2-[(2-Carboxy-4-nitrophenyl)disulfanyl]-5-nitrobenzoic acid
CID 351009
2-(Benzylsulfanyl)-3,5-dinitrobenzoic acid
CID 2755028

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-thiophen-2-ylsulfanylbenzoic acid?
The IUPAC name of 5-nitro-2-thiophen-2-ylsulfanylbenzoic acid (CID 2739787) is 5-nitro-2-thiophen-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 5-nitro-2-thiophen-2-ylsulfanylbenzoic acid?
The canonical SMILES for 5-nitro-2-thiophen-2-ylsulfanylbenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1Sc1cccs1.
What is the InChIKey of 5-nitro-2-thiophen-2-ylsulfanylbenzoic acid?
The InChIKey is PBQGICMIRXZYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4S2/c13-11(14)8-6-7(12(15)16)3-4-9(8)18-10-2-1-5-17-10/h1-6H,(H,13,14).
What are the key properties of 5-nitro-2-thiophen-2-ylsulfanylbenzoic acid?
5-nitro-2-thiophen-2-ylsulfanylbenzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-thiophen-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 2739787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).