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

C16H13NO6S — CID 91878771

IUPAC4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO6S/c1-2-23-16(20)13-8-7-12(9-14(13)17(21)22)24-11-5-3-10(4-6-11)15(18)19/h3-9H,2H2,1H3,(H,18,19)
InChIKeyIQZFZHGIAWTXMN-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.62
Rot. Bonds6

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

4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid (PubChem CID 91878771) has the molecular formula C16H13NO6S and a molecular weight of 347.35 g/mol. Its IUPAC name is 4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
PubChem CID91878771
Molecular FormulaC16H13NO6S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Name4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO6S/c1-2-23-16(20)13-8-7-12(9-14(13)17(21)22)24-11-5-3-10(4-6-11)15(18)19/h3-9H,2H2,1H3,(H,18,19)
InChIKeyIQZFZHGIAWTXMN-UHFFFAOYSA-N
XLogP3.62
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.62
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

4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878776
4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878833
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
propyl 4-methylsulfanyl-2-nitrobenzoate
CID 15020072
ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
CID 134117752
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
3-nitro-4-prop-2-enoxycarbonylbenzoic acid
CID 57236449
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid (CID 91878771) is 4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid is CCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is IQZFZHGIAWTXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6S/c1-2-23-16(20)13-8-7-12(9-14(13)17(21)22)24-11-5-3-10(4-6-11)15(18)19/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of 4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid?
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 347.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91878771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).