(4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate

C15H11NO5S — CID 88590897

IUPAC(4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate
SMILESO=CCc1ccc(SC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H11NO5S/c17-10-9-11-1-7-14(8-2-11)22-15(18)21-13-5-3-12(4-6-13)16(19)20/h1-8,10H,9H2
InChIKeyYXVKUJSLLNQHRC-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.63
Rot. Bonds5

About (4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate

(4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate (PubChem CID 88590897) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is (4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate.

Molecular Properties

Compound Name(4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate
PubChem CID88590897
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name(4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate
SMILESO=CCc1ccc(SC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H11NO5S/c17-10-9-11-1-7-14(8-2-11)22-15(18)21-13-5-3-12(4-6-13)16(19)20/h1-8,10H,9H2
InChIKeyYXVKUJSLLNQHRC-UHFFFAOYSA-N
XLogP3.63
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate?
The IUPAC name of (4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate (CID 88590897) is (4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate.
What is the SMILES notation for (4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate?
The canonical SMILES for (4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate is O=CCc1ccc(SC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate?
The InChIKey is YXVKUJSLLNQHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c17-10-9-11-1-7-14(8-2-11)22-15(18)21-13-5-3-12(4-6-13)16(19)20/h1-8,10H,9H2.
What are the key properties of (4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate?
(4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate has a molecular weight of 317.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate is sourced from PubChem (CID 88590897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).