bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane

C18H13N2O6PS — CID 13048547

IUPACbis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
SMILESO=[N+]([O-])c1ccc(OP(=S)(Oc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C18H13N2O6PS/c21-19(22)14-6-10-16(11-7-14)25-27(28,18-4-2-1-3-5-18)26-17-12-8-15(9-13-17)20(23)24/h1-13H
InChIKeyRFSCXXCPNTVIEX-UHFFFAOYSA-N
MW416.35 g/mol
LogP4.60
Rot. Bonds7

About bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane

bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane (PubChem CID 13048547) has the molecular formula C18H13N2O6PS and a molecular weight of 416.35 g/mol. Its IUPAC name is bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Namebis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
PubChem CID13048547
Molecular FormulaC18H13N2O6PS
Molecular Weight416.35 g/mol
Exact Mass416.02
IUPAC Namebis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
SMILESO=[N+]([O-])c1ccc(OP(=S)(Oc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C18H13N2O6PS/c21-19(22)14-6-10-16(11-7-14)25-27(28,18-4-2-1-3-5-18)26-17-12-8-15(9-13-17)20(23)24/h1-13H
InChIKeyRFSCXXCPNTVIEX-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(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane
CID 57106776
(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane
CID 71409695
(4-nitrophenyl)-diphenyl-sulfanylidene-λ5-phosphane
CID 71366671
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
(4-nitrophenyl) phosphate
CID 4686862
dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;(4-nitrophenyl)-phenylmethanone
CID 174857907
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
CID 88777359
(4-nitrophenyl) phenyl propan-2-yl phosphate
CID 11393558
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
isothiocyanic acid;1-nitro-4-phenoxybenzene
CID 87949800
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;zinc
CID 135125865

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane?
The IUPAC name of bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane (CID 13048547) is bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane?
The canonical SMILES for bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane is O=[N+]([O-])c1ccc(OP(=S)(Oc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane?
The InChIKey is RFSCXXCPNTVIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N2O6PS/c21-19(22)14-6-10-16(11-7-14)25-27(28,18-4-2-1-3-5-18)26-17-12-8-15(9-13-17)20(23)24/h1-13H.
What are the key properties of bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane?
bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-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(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 13048547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).