bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane

C18H13N2O6PS — CID 57106776

IUPACbis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane
SMILESO=[N+]([O-])c1cccc(OP(=S)(Oc2cccc([N+](=O)[O-])c2)c2ccccc2)c1
InChIInChI=1S/C18H13N2O6PS/c21-19(22)14-6-4-8-16(12-14)25-27(28,18-10-2-1-3-11-18)26-17-9-5-7-15(13-17)20(23)24/h1-13H
InChIKeyWKUPDLUJAXGCQQ-UHFFFAOYSA-N
MW416.35 g/mol
LogP4.60
Rot. Bonds7

About bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane

bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane (PubChem CID 57106776) has the molecular formula C18H13N2O6PS and a molecular weight of 416.35 g/mol. Its IUPAC name is bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane
PubChem CID57106776
Molecular FormulaC18H13N2O6PS
Molecular Weight416.35 g/mol
Exact Mass416.02
IUPAC Namebis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane
SMILESO=[N+]([O-])c1cccc(OP(=S)(Oc2cccc([N+](=O)[O-])c2)c2ccccc2)c1
InChIInChI=1S/C18H13N2O6PS/c21-19(22)14-6-4-8-16(12-14)25-27(28,18-10-2-1-3-11-18)26-17-9-5-7-15(13-17)20(23)24/h1-13H
InChIKeyWKUPDLUJAXGCQQ-UHFFFAOYSA-N
XLogP4.60
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
CID 13048547
N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine
CID 54037339
O-(3-nitrophenyl) carbamothioate
CID 56992342
1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene
CID 91090607
(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane
CID 71409695
diethyl (3-nitrophenyl) phosphate
CID 521179
(4-nitrophenyl)-diphenyl-sulfanylidene-λ5-phosphane
CID 71366671
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-nitro-3-(trideuteriomethoxy)benzene
CID 71551223

Frequently Asked Questions

What is the IUPAC name of bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane (CID 57106776) is bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane is O=[N+]([O-])c1cccc(OP(=S)(Oc2cccc([N+](=O)[O-])c2)c2ccccc2)c1.
What is the InChIKey of bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane?
The InChIKey is WKUPDLUJAXGCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N2O6PS/c21-19(22)14-6-4-8-16(12-14)25-27(28,18-10-2-1-3-11-18)26-17-9-5-7-15(13-17)20(23)24/h1-13H.
What are the key properties of bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane?
bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane has a molecular weight of 416.35 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 57106776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).