aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid

C8H12NO5PS — CID 90024990

IUPACaminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid
SMILESCc1ccc(S(=O)(=O)OP(=O)(O)CN)cc1
InChIInChI=1S/C8H12NO5PS/c1-7-2-4-8(5-3-7)16(12,13)14-15(10,11)6-9/h2-5H,6,9H2,1H3,(H,10,11)
InChIKeyTVCMMZOGHVEMGM-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.80
Rot. Bonds4

About aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid

aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid (PubChem CID 90024990) has the molecular formula C8H12NO5PS and a molecular weight of 265.23 g/mol. Its IUPAC name is aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid.

Molecular Properties

Compound Nameaminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid
PubChem CID90024990
Molecular FormulaC8H12NO5PS
Molecular Weight265.23 g/mol
Exact Mass265.02
IUPAC Nameaminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid
SMILESCc1ccc(S(=O)(=O)OP(=O)(O)CN)cc1
InChIInChI=1S/C8H12NO5PS/c1-7-2-4-8(5-3-7)16(12,13)14-15(10,11)6-9/h2-5H,6,9H2,1H3,(H,10,11)
InChIKeyTVCMMZOGHVEMGM-UHFFFAOYSA-N
XLogP0.80
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethoxy-[(4-methylphenyl)sulfonyloxymethyl]phosphinic acid
CID 10957350
amino 4-methylbenzenesulfonate
CID 10965249
[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid
CID 87815465
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
(4-methylphenyl)sulfonyl sulfate
CID 23103740
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
diethylphosphorylmethyl 4-methylbenzenesulfonate
CID 156816853
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
CID 129061748
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid?
The IUPAC name of aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid (CID 90024990) is aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid.
What is the SMILES notation for aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid?
The canonical SMILES for aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid is Cc1ccc(S(=O)(=O)OP(=O)(O)CN)cc1.
What is the InChIKey of aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid?
The InChIKey is TVCMMZOGHVEMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO5PS/c1-7-2-4-8(5-3-7)16(12,13)14-15(10,11)6-9/h2-5H,6,9H2,1H3,(H,10,11).
What are the key properties of aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid?
aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid has a molecular weight of 265.23 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl-(4-methylphenyl)sulfonyloxyphosphinic acid is sourced from PubChem (CID 90024990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).