N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide

C31H66NO5PS — CID 167107333

IUPACN-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide
SMILESCCCCCCCC(CCCCCCC)OP(=O)(NS(C)(=O)=O)OC(CCCCCCC)CCCCCCC
InChIInChI=1S/C31H66NO5PS/c1-6-10-14-18-22-26-30(27-23-19-15-11-7-2)36-38(33,32-39(5,34)35)37-31(28-24-20-16-12-8-3)29-25-21-17-13-9-4/h30-31H,6-29H2,1-5H3,(H,32,33)
InChIKeyAWHBCJOMNUODJF-UHFFFAOYSA-N
MW595.91 g/mol
LogP10.86
Rot. Bonds30

About N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide

N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide (PubChem CID 167107333) has the molecular formula C31H66NO5PS and a molecular weight of 595.91 g/mol. Its IUPAC name is N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide.

Molecular Properties

Compound NameN-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide
PubChem CID167107333
Molecular FormulaC31H66NO5PS
Molecular Weight595.91 g/mol
Exact Mass595.44
IUPAC NameN-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide
SMILESCCCCCCCC(CCCCCCC)OP(=O)(NS(C)(=O)=O)OC(CCCCCCC)CCCCCCC
InChIInChI=1S/C31H66NO5PS/c1-6-10-14-18-22-26-30(27-23-19-15-11-7-2)36-38(33,32-39(5,34)35)37-31(28-24-20-16-12-8-3)29-25-21-17-13-9-4/h30-31H,6-29H2,1-5H3,(H,32,33)
InChIKeyAWHBCJOMNUODJF-UHFFFAOYSA-N
XLogP10.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.91
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

triheptatriacontan-19-yl phosphate
CID 87670645
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235
henicosan-4-yl dihydrogen phosphate
CID 175269897
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263
azane;decan-5-yl dihydrogen phosphate
CID 88685768
trioctan-3-yl phosphate
CID 22497520
didecan-3-yl hydrogen phosphate
CID 22497654

Frequently Asked Questions

What is the IUPAC name of N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide?
The IUPAC name of N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide (CID 167107333) is N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide.
What is the SMILES notation for N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide?
The canonical SMILES for N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide is CCCCCCCC(CCCCCCC)OP(=O)(NS(C)(=O)=O)OC(CCCCCCC)CCCCCCC.
What is the InChIKey of N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide?
The InChIKey is AWHBCJOMNUODJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H66NO5PS/c1-6-10-14-18-22-26-30(27-23-19-15-11-7-2)36-38(33,32-39(5,34)35)37-31(28-24-20-16-12-8-3)29-25-21-17-13-9-4/h30-31H,6-29H2,1-5H3,(H,32,33).
What are the key properties of N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide?
N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide has a molecular weight of 595.91 g/mol, XLogP of 10.86, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide is sourced from PubChem (CID 167107333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).