2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid

C15H12N2O6S — CID 6480667

IUPAC2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC(C[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O6S/c18-15(19)12-3-1-2-4-13(12)24-14(9-16(20)21)10-5-7-11(8-6-10)17(22)23/h1-8,14H,9H2,(H,18,19)
InChIKeyPAQJRZRZHOOAGO-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.40
Rot. Bonds7

About 2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid

2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid (PubChem CID 6480667) has the molecular formula C15H12N2O6S and a molecular weight of 348.34 g/mol. Its IUPAC name is 2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid
PubChem CID6480667
Molecular FormulaC15H12N2O6S
Molecular Weight348.34 g/mol
Exact Mass348.04
IUPAC Name2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC(C[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O6S/c18-15(19)12-3-1-2-4-13(12)24-14(9-16(20)21)10-5-7-11(8-6-10)17(22)23/h1-8,14H,9H2,(H,18,19)
InChIKeyPAQJRZRZHOOAGO-UHFFFAOYSA-N
XLogP3.40
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid (CID 6480667) is 2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid is O=C(O)c1ccccc1SC(C[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid?
The InChIKey is PAQJRZRZHOOAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6S/c18-15(19)12-3-1-2-4-13(12)24-14(9-16(20)21)10-5-7-11(8-6-10)17(22)23/h1-8,14H,9H2,(H,18,19).
What are the key properties of 2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid?
2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid has a molecular weight of 348.34 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 6480667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).