sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid

C13H19NO6PS+ — CID 158692995

IUPACsulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid
SMILESCC1=[N+](CCP(=O)(O)O)c2ccccc2C1(C)C.O=S(=O)=O
InChIInChI=1S/C13H18NO3P.O3S/c1-10-13(2,3)11-6-4-5-7-12(11)14(10)8-9-18(15,16)17;1-4(2)3/h4-7H,8-9H2,1-3H3,(H-,15,16,17);/p+1
InChIKeyIGOXENZRZVPNBI-UHFFFAOYSA-O
MW348.34 g/mol
LogP1.26
Rot. Bonds3

About sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid

sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid (PubChem CID 158692995) has the molecular formula C13H19NO6PS+ and a molecular weight of 348.34 g/mol. Its IUPAC name is sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid.

Molecular Properties

Compound Namesulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid
PubChem CID158692995
Molecular FormulaC13H19NO6PS+
Molecular Weight348.34 g/mol
Exact Mass348.07
IUPAC Namesulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid
SMILESCC1=[N+](CCP(=O)(O)O)c2ccccc2C1(C)C.O=S(=O)=O
InChIInChI=1S/C13H18NO3P.O3S/c1-10-13(2,3)11-6-4-5-7-12(11)14(10)8-9-18(15,16)17;1-4(2)3/h4-7H,8-9H2,1-3H3,(H-,15,16,17);/p+1
InChIKeyIGOXENZRZVPNBI-UHFFFAOYSA-O
XLogP1.26
TPSA111.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
CID 20650907
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide
CID 10424688
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
CID 159882637
2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium
CID 71344270
N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide
CID 11188805
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol
CID 126720628

Frequently Asked Questions

What is the IUPAC name of sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid?
The IUPAC name of sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid (CID 158692995) is sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid.
What is the SMILES notation for sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid?
The canonical SMILES for sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid is CC1=[N+](CCP(=O)(O)O)c2ccccc2C1(C)C.O=S(=O)=O.
What is the InChIKey of sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid?
The InChIKey is IGOXENZRZVPNBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18NO3P.O3S/c1-10-13(2,3)11-6-4-5-7-12(11)14(10)8-9-18(15,16)17;1-4(2)3/h4-7H,8-9H2,1-3H3,(H-,15,16,17);/p+1.
What are the key properties of sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid?
sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid has a molecular weight of 348.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid is sourced from PubChem (CID 158692995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).