4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione

C23H15NO6S — CID 71569722

IUPAC4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(Sc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15NO6S/c25-15-9-11-16(12-10-15)31-23(13-5-7-14(8-6-13)24(29)30)19-20(26)17-3-1-2-4-18(17)21(27)22(19)28/h1-12,23,25-26H
InChIKeyQMHDDLBNULHXGO-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.87
Rot. Bonds5

About 4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione

4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione (PubChem CID 71569722) has the molecular formula C23H15NO6S and a molecular weight of 433.44 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
PubChem CID71569722
Molecular FormulaC23H15NO6S
Molecular Weight433.44 g/mol
Exact Mass433.06
IUPAC Name4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(Sc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15NO6S/c25-15-9-11-16(12-10-15)31-23(13-5-7-14(8-6-13)24(29)30)19-20(26)17-3-1-2-4-18(17)21(27)22(19)28/h1-12,23,25-26H
InChIKeyQMHDDLBNULHXGO-UHFFFAOYSA-N
XLogP4.87
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione (CID 71569722) is 4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1C(Sc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione?
The InChIKey is QMHDDLBNULHXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO6S/c25-15-9-11-16(12-10-15)31-23(13-5-7-14(8-6-13)24(29)30)19-20(26)17-3-1-2-4-18(17)21(27)22(19)28/h1-12,23,25-26H.
What are the key properties of 4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione?
4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione has a molecular weight of 433.44 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxyphenyl)sulfanyl-(4-nitrophenyl)methyl]naphthalene-1,2-dione is sourced from PubChem (CID 71569722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).