N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide

C14H24NO4PS3 — CID 12932

IUPACN-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide
SMILESCC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3
InChIKeyRRNIZKPFKNDSRS-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.77
Rot. Bonds10

About N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide

N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide (PubChem CID 12932) has the molecular formula C14H24NO4PS3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide
PubChem CID12932
Molecular FormulaC14H24NO4PS3
Molecular Weight397.52 g/mol
Exact Mass397.06
IUPAC NameN-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide
SMILESCC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3
InChIKeyRRNIZKPFKNDSRS-UHFFFAOYSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.77
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)phosphinothioylsulfanylethyl]benzenesulfonamide?
The IUPAC name of N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide (CID 12932) is N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide?
The canonical SMILES for N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide is CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide?
The InChIKey is RRNIZKPFKNDSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3.
What are the key properties of N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide?
N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide has a molecular weight of 397.52 g/mol, XLogP of 3.77, 10 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)phosphinothioylsulfanylethyl]benzenesulfonamide is sourced from PubChem (CID 12932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).