4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid

C15H13NO4S — CID 91878833

IUPAC4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
SMILESCCc1ccc(Sc2ccc(C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4S/c1-2-10-3-8-13(9-14(10)16(19)20)21-12-6-4-11(5-7-12)15(17)18/h3-9H,2H2,1H3,(H,17,18)
InChIKeyBBKRNWKMXCYBOU-UHFFFAOYSA-N
MW303.34 g/mol
LogP4.01
Rot. Bonds5

About 4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid

4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid (PubChem CID 91878833) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
PubChem CID91878833
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
SMILESCCc1ccc(Sc2ccc(C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4S/c1-2-10-3-8-13(9-14(10)16(19)20)21-12-6-4-11(5-7-12)15(17)18/h3-9H,2H2,1H3,(H,17,18)
InChIKeyBBKRNWKMXCYBOU-UHFFFAOYSA-N
XLogP4.01
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
CID 91877070
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
4-ethyl-3-nitrobenzamide
CID 57169483
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
CID 91878660
3-nitro-4-pentylbenzoic acid
CID 70306199
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
CID 91878652
2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one
CID 82044523

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid (CID 91878833) is 4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid is CCc1ccc(Sc2ccc(C(=O)O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is BBKRNWKMXCYBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-2-10-3-8-13(9-14(10)16(19)20)21-12-6-4-11(5-7-12)15(17)18/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of 4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid?
4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 303.34 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91878833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).