4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide

C15H14NO5PS — CID 155519248

IUPAC4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide
SMILESC#CCOP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C15H14NO5PS/c1-2-12-20-22(17,14-6-4-3-5-7-14)21-13-8-10-15(11-9-13)23(16,18)19/h1,3-11H,12H2,(H2,16,18,19)
InChIKeyQPPDZAQVRNMGGM-UHFFFAOYSA-N
MW351.32 g/mol
LogP1.88
Rot. Bonds6

About 4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide

4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide (PubChem CID 155519248) has the molecular formula C15H14NO5PS and a molecular weight of 351.32 g/mol. Its IUPAC name is 4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide.

Molecular Properties

Compound Name4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide
PubChem CID155519248
Molecular FormulaC15H14NO5PS
Molecular Weight351.32 g/mol
Exact Mass351.03
IUPAC Name4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide
SMILESC#CCOP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C15H14NO5PS/c1-2-12-20-22(17,14-6-4-3-5-7-14)21-13-8-10-15(11-9-13)23(16,18)19/h1,3-11H,12H2,(H2,16,18,19)
InChIKeyQPPDZAQVRNMGGM-UHFFFAOYSA-N
XLogP1.88
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide?
The IUPAC name of 4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide (CID 155519248) is 4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide.
What is the SMILES notation for 4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide?
The canonical SMILES for 4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide is C#CCOP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide?
The InChIKey is QPPDZAQVRNMGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO5PS/c1-2-12-20-22(17,14-6-4-3-5-7-14)21-13-8-10-15(11-9-13)23(16,18)19/h1,3-11H,12H2,(H2,16,18,19).
What are the key properties of 4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide?
4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide has a molecular weight of 351.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[phenyl(prop-2-ynoxy)phosphoryl]oxybenzenesulfonamide is sourced from PubChem (CID 155519248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).