5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid

C15H11NO6S — CID 91879370

IUPAC5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(C(=O)O)c1
InChIInChI=1S/C15H11NO6S/c1-22-15(19)9-2-7-13(12(8-9)14(17)18)23-11-5-3-10(4-6-11)16(20)21/h2-8H,1H3,(H,17,18)
InChIKeyAUCCQZFPRJRILZ-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.23
Rot. Bonds5

About 5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid

5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid (PubChem CID 91879370) has the molecular formula C15H11NO6S and a molecular weight of 333.32 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
PubChem CID91879370
Molecular FormulaC15H11NO6S
Molecular Weight333.32 g/mol
Exact Mass333.03
IUPAC Name5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(C(=O)O)c1
InChIInChI=1S/C15H11NO6S/c1-22-15(19)9-2-7-13(12(8-9)14(17)18)23-11-5-3-10(4-6-11)16(20)21/h2-8H,1H3,(H,17,18)
InChIKeyAUCCQZFPRJRILZ-UHFFFAOYSA-N
XLogP3.23
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.23
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

methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879376
methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
CID 91877768
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933
4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91878576
dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 55360007

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid (CID 91879370) is 5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid is COC(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(C(=O)O)c1.
What is the InChIKey of 5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is AUCCQZFPRJRILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6S/c1-22-15(19)9-2-7-13(12(8-9)14(17)18)23-11-5-3-10(4-6-11)16(20)21/h2-8H,1H3,(H,17,18).
What are the key properties of 5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid?
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 333.32 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91879370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).