[aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene

C20H29NO7P3S+ — CID 158671969

IUPAC[aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene
SMILESCC(C)c1ccccc1.CC=CC.NOS(=O)(=O)COP(Oc1ccccc1)[P+](=O)P=O
InChIInChI=1S/C9H12.C7H9NO7P3S.C4H8/c1-8(2)9-6-4-3-5-7-9;8-15-19(11,12)6-13-18(17(10)16-9)14-7-4-2-1-3-5-7;1-3-4-2/h3-8H,1-2H3;1-5H,6,8H2;3-4H,1-2H3/q;+1;
InChIKeyFVWBESLYEITTAW-UHFFFAOYSA-N
MW520.44 g/mol
LogP6.91
Rot. Bonds9

About [aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene

[aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene (PubChem CID 158671969) has the molecular formula C20H29NO7P3S+ and a molecular weight of 520.44 g/mol. Its IUPAC name is [aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene.

Molecular Properties

Compound Name[aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene
PubChem CID158671969
Molecular FormulaC20H29NO7P3S+
Molecular Weight520.44 g/mol
Exact Mass520.09
IUPAC Name[aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene
SMILESCC(C)c1ccccc1.CC=CC.NOS(=O)(=O)COP(Oc1ccccc1)[P+](=O)P=O
InChIInChI=1S/C9H12.C7H9NO7P3S.C4H8/c1-8(2)9-6-4-3-5-7-9;8-15-19(11,12)6-13-18(17(10)16-9)14-7-4-2-1-3-5-7;1-3-4-2/h3-8H,1-2H3;1-5H,6,8H2;3-4H,1-2H3/q;+1;
InChIKeyFVWBESLYEITTAW-UHFFFAOYSA-N
XLogP6.91
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene
CID 158868941
benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol
CID 164982615
CID 174377533
CID 174377533
cumene;sulfurochloridic acid
CID 23037521
cumene;2-methylpropane
CID 90828344
cumene;hydrogen peroxide
CID 21225480
cumene;zinc
CID 159490121
cumene;ethane
CID 54306132
CID 175933001
CID 175933001

Frequently Asked Questions

What is the IUPAC name of [aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene?
The IUPAC name of [aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene (CID 158671969) is [aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene.
What is the SMILES notation for [aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene?
The canonical SMILES for [aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene is CC(C)c1ccccc1.CC=CC.NOS(=O)(=O)COP(Oc1ccccc1)[P+](=O)P=O.
What is the InChIKey of [aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene?
The InChIKey is FVWBESLYEITTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C7H9NO7P3S.C4H8/c1-8(2)9-6-4-3-5-7-9;8-15-19(11,12)6-13-18(17(10)16-9)14-7-4-2-1-3-5-7;1-3-4-2/h3-8H,1-2H3;1-5H,6,8H2;3-4H,1-2H3/q;+1;.
What are the key properties of [aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene?
[aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene has a molecular weight of 520.44 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [aminooxysulfonylmethoxy(phenoxy)phosphanyl]-oxo-phosphorosophosphanium;but-2-ene;cumene is sourced from PubChem (CID 158671969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).