octyl N-diethoxyphosphorylsulfamate

C12H28NO6PS — CID 23419685

IUPACoctyl N-diethoxyphosphorylsulfamate
SMILESCCCCCCCCOS(=O)(=O)NP(=O)(OCC)OCC
InChIInChI=1S/C12H28NO6PS/c1-4-7-8-9-10-11-12-19-21(15,16)13-20(14,17-5-2)18-6-3/h4-12H2,1-3H3,(H,13,14)
InChIKeyDLSZZTLMSRIVNX-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.38
Rot. Bonds14

About octyl N-diethoxyphosphorylsulfamate

octyl N-diethoxyphosphorylsulfamate (PubChem CID 23419685) has the molecular formula C12H28NO6PS and a molecular weight of 345.40 g/mol. Its IUPAC name is octyl N-diethoxyphosphorylsulfamate.

Molecular Properties

Compound Nameoctyl N-diethoxyphosphorylsulfamate
PubChem CID23419685
Molecular FormulaC12H28NO6PS
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Nameoctyl N-diethoxyphosphorylsulfamate
SMILESCCCCCCCCOS(=O)(=O)NP(=O)(OCC)OCC
InChIInChI=1S/C12H28NO6PS/c1-4-7-8-9-10-11-12-19-21(15,16)13-20(14,17-5-2)18-6-3/h4-12H2,1-3H3,(H,13,14)
InChIKeyDLSZZTLMSRIVNX-UHFFFAOYSA-N
XLogP3.38
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.38
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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Related Compounds

1-diethoxyphosphoryl-2-dioctoxyphosphorylhydrazine
CID 151189278
octyl N-(triethoxy-λ5-phosphanylidene)sulfamate
CID 23245305
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
dodecoxysulfonylcarbamic acid
CID 54466347
ethyl octyl sulfate
CID 22483719
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
methane;pentyl methanesulfonate
CID 158804088
azanium didodecyl sulfate
CID 23617704
sodium dihexadecyl sulfate
CID 23616668
N-diethoxyphosphorylhexadecan-1-amine
CID 22003017

Frequently Asked Questions

What is the IUPAC name of octyl N-diethoxyphosphorylsulfamate?
The IUPAC name of octyl N-diethoxyphosphorylsulfamate (CID 23419685) is octyl N-diethoxyphosphorylsulfamate.
What is the SMILES notation for octyl N-diethoxyphosphorylsulfamate?
The canonical SMILES for octyl N-diethoxyphosphorylsulfamate is CCCCCCCCOS(=O)(=O)NP(=O)(OCC)OCC.
What is the InChIKey of octyl N-diethoxyphosphorylsulfamate?
The InChIKey is DLSZZTLMSRIVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO6PS/c1-4-7-8-9-10-11-12-19-21(15,16)13-20(14,17-5-2)18-6-3/h4-12H2,1-3H3,(H,13,14).
What are the key properties of octyl N-diethoxyphosphorylsulfamate?
octyl N-diethoxyphosphorylsulfamate has a molecular weight of 345.40 g/mol, XLogP of 3.38, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-diethoxyphosphorylsulfamate is sourced from PubChem (CID 23419685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).