(2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane

C8H9ClNO5PS — CID 17168

IUPAC(2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
SMILESCOP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3
InChIKeyOTKXWJHPGBRXCR-UHFFFAOYSA-N
MW297.66 g/mol
LogP3.14
Rot. Bonds5

About (2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane

(2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane (PubChem CID 17168) has the molecular formula C8H9ClNO5PS and a molecular weight of 297.66 g/mol. Its IUPAC name is (2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Name(2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
PubChem CID17168
Molecular FormulaC8H9ClNO5PS
Molecular Weight297.66 g/mol
Exact Mass296.96
IUPAC Name(2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
SMILESCOP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3
InChIKeyOTKXWJHPGBRXCR-UHFFFAOYSA-N
XLogP3.14
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane?
The IUPAC name of (2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane (CID 17168) is (2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for (2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane?
The canonical SMILES for (2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane is COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane?
The InChIKey is OTKXWJHPGBRXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3.
What are the key properties of (2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane?
(2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane has a molecular weight of 297.66 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 17168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).