4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione

C23H14N2O7S — CID 71569723

IUPAC4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(Sc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H14N2O7S/c26-20-17-3-1-2-4-18(17)21(27)22(28)19(20)23(13-5-7-14(8-6-13)24(29)30)33-16-11-9-15(10-12-16)25(31)32/h1-12,23,26H
InChIKeyAOTVHKXSYSYJHW-UHFFFAOYSA-N
MW462.44 g/mol
LogP5.07
Rot. Bonds6

About 4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione

4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione (PubChem CID 71569723) has the molecular formula C23H14N2O7S and a molecular weight of 462.44 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione
PubChem CID71569723
Molecular FormulaC23H14N2O7S
Molecular Weight462.44 g/mol
Exact Mass462.05
IUPAC Name4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(Sc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H14N2O7S/c26-20-17-3-1-2-4-18(17)21(27)22(28)19(20)23(13-5-7-14(8-6-13)24(29)30)33-16-11-9-15(10-12-16)25(31)32/h1-12,23,26H
InChIKeyAOTVHKXSYSYJHW-UHFFFAOYSA-N
XLogP5.07
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione (CID 71569723) is 4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1C(Sc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione?
The InChIKey is AOTVHKXSYSYJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O7S/c26-20-17-3-1-2-4-18(17)21(27)22(28)19(20)23(13-5-7-14(8-6-13)24(29)30)33-16-11-9-15(10-12-16)25(31)32/h1-12,23,26H.
What are the key properties of 4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione?
4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione has a molecular weight of 462.44 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-nitrophenyl)-(4-nitrophenyl)sulfanylmethyl]naphthalene-1,2-dione is sourced from PubChem (CID 71569723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).