dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone

C19H16NO6PS — CID 174857907

IUPACdihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.OP(O)(=S)Oc1ccccc1
InChIInChI=1S/C13H9NO3.C6H7O3PS/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;7-10(8,11)9-6-4-2-1-3-5-6/h1-9H;1-5H,(H2,7,8,11)
InChIKeyCAISBDAVOWTRBP-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.10
Rot. Bonds5

About dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone

dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone (PubChem CID 174857907) has the molecular formula C19H16NO6PS and a molecular weight of 417.38 g/mol. Its IUPAC name is dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Namedihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone
PubChem CID174857907
Molecular FormulaC19H16NO6PS
Molecular Weight417.38 g/mol
Exact Mass417.04
IUPAC Namedihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.OP(O)(=S)Oc1ccccc1
InChIInChI=1S/C13H9NO3.C6H7O3PS/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;7-10(8,11)9-6-4-2-1-3-5-6/h1-9H;1-5H,(H2,7,8,11)
InChIKeyCAISBDAVOWTRBP-UHFFFAOYSA-N
XLogP4.10
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
[3-[3-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone;palladium
CID 88696344
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328

Frequently Asked Questions

What is the IUPAC name of dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone?
The IUPAC name of dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone (CID 174857907) is dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone.
What is the SMILES notation for dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone?
The canonical SMILES for dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone is O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.OP(O)(=S)Oc1ccccc1.
What is the InChIKey of dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone?
The InChIKey is CAISBDAVOWTRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C6H7O3PS/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;7-10(8,11)9-6-4-2-1-3-5-6/h1-9H;1-5H,(H2,7,8,11).
What are the key properties of dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone?
dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone has a molecular weight of 417.38 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174857907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).