(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane

C20H26NO4PS — CID 71409695

IUPAC(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H26NO4PS/c1-2-3-4-5-6-10-17-24-26(27,20-11-8-7-9-12-20)25-19-15-13-18(14-16-19)21(22)23/h7-9,11-16H,2-6,10,17H2,1H3
InChIKeyUFPVXACMTRZQSH-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.99
Rot. Bonds12

About (4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane

(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane (PubChem CID 71409695) has the molecular formula C20H26NO4PS and a molecular weight of 407.47 g/mol. Its IUPAC name is (4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane
PubChem CID71409695
Molecular FormulaC20H26NO4PS
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Name(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H26NO4PS/c1-2-3-4-5-6-10-17-24-26(27,20-11-8-7-9-12-20)25-19-15-13-18(14-16-19)21(22)23/h7-9,11-16H,2-6,10,17H2,1H3
InChIKeyUFPVXACMTRZQSH-UHFFFAOYSA-N
XLogP5.99
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
CID 13048547
didecyl (4-nitrophenyl) phosphate
CID 71347067
dibutoxy-phenyl-sulfanylidene-lambda5-phosphane
CID 10968132
1-nitro-4-octadecoxybenzene
CID 4258205
methyl (4-nitrophenyl) 3-nonoxypropyl phosphate
CID 130187496
decyl (4-nitrophenyl) carbonate
CID 139808256
4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile
CID 3044916
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
hexoxy-diphenyl-sulfanylidene-λ5-phosphane
CID 134935003
bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane
CID 57106776
bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate
CID 163260181
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of (4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane (CID 71409695) is (4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for (4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane is CCCCCCCCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane?
The InChIKey is UFPVXACMTRZQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO4PS/c1-2-3-4-5-6-10-17-24-26(27,20-11-8-7-9-12-20)25-19-15-13-18(14-16-19)21(22)23/h7-9,11-16H,2-6,10,17H2,1H3.
What are the key properties of (4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane?
(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane has a molecular weight of 407.47 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 71409695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).