(2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium

C10H15NO7PS+ — CID 172785171

IUPAC(2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium
SMILESCCOc1c([S+]=P(O)(O)O)ccc([N+](=O)[O-])c1OCC
InChIInChI=1S/C10H15NO7PS/c1-3-17-9-7(11(12)13)5-6-8(10(9)18-4-2)20-19(14,15)16/h5-6,14-16H,3-4H2,1-2H3/q+1
InChIKeyRYMBFRQRQKZNQW-UHFFFAOYSA-N
MW324.27 g/mol
LogP1.49
Rot. Bonds6

About (2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium

(2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium (PubChem CID 172785171) has the molecular formula C10H15NO7PS+ and a molecular weight of 324.27 g/mol. Its IUPAC name is (2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium.

Molecular Properties

Compound Name(2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium
PubChem CID172785171
Molecular FormulaC10H15NO7PS+
Molecular Weight324.27 g/mol
Exact Mass324.03
IUPAC Name(2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium
SMILESCCOc1c([S+]=P(O)(O)O)ccc([N+](=O)[O-])c1OCC
InChIInChI=1S/C10H15NO7PS/c1-3-17-9-7(11(12)13)5-6-8(10(9)18-4-2)20-19(14,15)16/h5-6,14-16H,3-4H2,1-2H3/q+1
InChIKeyRYMBFRQRQKZNQW-UHFFFAOYSA-N
XLogP1.49
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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

2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
1-ethoxy-2-nitronaphthalene
CID 15811705
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
1-(3-ethoxy-2-iodo-4-nitrophenyl)ethanone
CID 171016537
1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone
CID 171026431
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
(2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione
CID 175023521
carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid
CID 18331393
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
2-ethoxy-6-methyl-3-nitropyridine
CID 133057492

Frequently Asked Questions

What is the IUPAC name of (2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium?
The IUPAC name of (2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium (CID 172785171) is (2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium.
What is the SMILES notation for (2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium?
The canonical SMILES for (2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium is CCOc1c([S+]=P(O)(O)O)ccc([N+](=O)[O-])c1OCC.
What is the InChIKey of (2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium?
The InChIKey is RYMBFRQRQKZNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO7PS/c1-3-17-9-7(11(12)13)5-6-8(10(9)18-4-2)20-19(14,15)16/h5-6,14-16H,3-4H2,1-2H3/q+1.
What are the key properties of (2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium?
(2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium has a molecular weight of 324.27 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium is sourced from PubChem (CID 172785171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).