3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione

C23H14ClNO5S — CID 71569551

IUPAC3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(Sc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H14ClNO5S/c24-14-7-11-16(12-8-14)31-23(13-5-9-15(10-6-13)25(29)30)19-20(26)17-3-1-2-4-18(17)21(27)22(19)28/h1-12,23,26H
InChIKeyJCNNQNNAOZXMNY-UHFFFAOYSA-N
MW451.89 g/mol
LogP5.82
Rot. Bonds5

About 3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione

3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 71569551) has the molecular formula C23H14ClNO5S and a molecular weight of 451.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
PubChem CID71569551
Molecular FormulaC23H14ClNO5S
Molecular Weight451.89 g/mol
Exact Mass451.03
IUPAC Name3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(Sc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H14ClNO5S/c24-14-7-11-16(12-8-14)31-23(13-5-9-15(10-6-13)25(29)30)19-20(26)17-3-1-2-4-18(17)21(27)22(19)28/h1-12,23,26H
InChIKeyJCNNQNNAOZXMNY-UHFFFAOYSA-N
XLogP5.82
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.89
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione (CID 71569551) is 3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1C(Sc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is JCNNQNNAOZXMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClNO5S/c24-14-7-11-16(12-8-14)31-23(13-5-9-15(10-6-13)25(29)30)19-20(26)17-3-1-2-4-18(17)21(27)22(19)28/h1-12,23,26H.
What are the key properties of 3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione?
3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 451.89 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 71569551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).