2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid

C26H24N2O8S2 — CID 88757452

IUPAC2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(CC(CSc2ccccc2)[N+](=O)[O-])c1CC(CSc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C26H24N2O8S2/c29-25(30)21-11-12-22(26(31)32)24(14-18(28(35)36)16-38-20-9-5-2-6-10-20)23(21)13-17(27(33)34)15-37-19-7-3-1-4-8-19/h1-12,17-18H,13-16H2,(H,29,30)(H,31,32)
InChIKeyIERJRJUNCBGRAO-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.04
Rot. Bonds14

About 2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid

2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid (PubChem CID 88757452) has the molecular formula C26H24N2O8S2 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid.

Molecular Properties

Compound Name2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid
PubChem CID88757452
Molecular FormulaC26H24N2O8S2
Molecular Weight556.62 g/mol
Exact Mass556.10
IUPAC Name2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(CC(CSc2ccccc2)[N+](=O)[O-])c1CC(CSc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C26H24N2O8S2/c29-25(30)21-11-12-22(26(31)32)24(14-18(28(35)36)16-38-20-9-5-2-6-10-20)23(21)13-17(27(33)34)15-37-19-7-3-1-4-8-19/h1-12,17-18H,13-16H2,(H,29,30)(H,31,32)
InChIKeyIERJRJUNCBGRAO-UHFFFAOYSA-N
XLogP5.04
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid?
The IUPAC name of 2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid (CID 88757452) is 2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid.
What is the SMILES notation for 2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid?
The canonical SMILES for 2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid is O=C(O)c1ccc(C(=O)O)c(CC(CSc2ccccc2)[N+](=O)[O-])c1CC(CSc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid?
The InChIKey is IERJRJUNCBGRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O8S2/c29-25(30)21-11-12-22(26(31)32)24(14-18(28(35)36)16-38-20-9-5-2-6-10-20)23(21)13-17(27(33)34)15-37-19-7-3-1-4-8-19/h1-12,17-18H,13-16H2,(H,29,30)(H,31,32).
What are the key properties of 2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid?
2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid has a molecular weight of 556.62 g/mol, XLogP of 5.04, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid is sourced from PubChem (CID 88757452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).