N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid

C14H24NO5PS2 — CID 555101

IUPACN-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid
SMILESCC(C)OP(=O)(OC(C)C)SCCN=S(=O)(O)c1ccccc1
InChIInChI=1S/C14H24NO5PS2/c1-12(2)19-21(16,20-13(3)4)22-11-10-15-23(17,18)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,15,17,18)
InChIKeyGTIXHVHLMRWQOY-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.68
Rot. Bonds9

About N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid

N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid (PubChem CID 555101) has the molecular formula C14H24NO5PS2 and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid.

Molecular Properties

Compound NameN-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid
PubChem CID555101
Molecular FormulaC14H24NO5PS2
Molecular Weight381.46 g/mol
Exact Mass381.08
IUPAC NameN-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid
SMILESCC(C)OP(=O)(OC(C)C)SCCN=S(=O)(O)c1ccccc1
InChIInChI=1S/C14H24NO5PS2/c1-12(2)19-21(16,20-13(3)4)22-11-10-15-23(17,18)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,15,17,18)
InChIKeyGTIXHVHLMRWQOY-UHFFFAOYSA-N
XLogP4.68
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid?
The IUPAC name of N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid (CID 555101) is N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid.
What is the SMILES notation for N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid?
The canonical SMILES for N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid is CC(C)OP(=O)(OC(C)C)SCCN=S(=O)(O)c1ccccc1.
What is the InChIKey of N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid?
The InChIKey is GTIXHVHLMRWQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO5PS2/c1-12(2)19-21(16,20-13(3)4)22-11-10-15-23(17,18)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,15,17,18).
What are the key properties of N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid?
N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid has a molecular weight of 381.46 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonimidic acid is sourced from PubChem (CID 555101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).