3-(phosphonomethyl)pentane-3-sulfonic acid

C6H15O6PS — CID 88642729

IUPAC3-(phosphonomethyl)pentane-3-sulfonic acid
SMILESCCC(CC)(CP(=O)(O)O)S(=O)(=O)O
InChIInChI=1S/C6H15O6PS/c1-3-6(4-2,14(10,11)12)5-13(7,8)9/h3-5H2,1-2H3,(H2,7,8,9)(H,10,11,12)
InChIKeyHPGHMBAMNGYAEY-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.61
Rot. Bonds5

About 3-(phosphonomethyl)pentane-3-sulfonic acid

3-(phosphonomethyl)pentane-3-sulfonic acid (PubChem CID 88642729) has the molecular formula C6H15O6PS and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(phosphonomethyl)pentane-3-sulfonic acid.

Molecular Properties

Compound Name3-(phosphonomethyl)pentane-3-sulfonic acid
PubChem CID88642729
Molecular FormulaC6H15O6PS
Molecular Weight246.22 g/mol
Exact Mass246.03
IUPAC Name3-(phosphonomethyl)pentane-3-sulfonic acid
SMILESCCC(CC)(CP(=O)(O)O)S(=O)(=O)O
InChIInChI=1S/C6H15O6PS/c1-3-6(4-2,14(10,11)12)5-13(7,8)9/h3-5H2,1-2H3,(H2,7,8,9)(H,10,11,12)
InChIKeyHPGHMBAMNGYAEY-UHFFFAOYSA-N
XLogP0.61
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-ethylpentane-3-sulfonic acid
CID 20540424
sodium;3-ethylpentane-3-sulfonic acid;hydride
CID 173432345
1,1-diphenyl-2-phosphonoethanesulfonic acid
CID 88643151
1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid
CID 87757557
1,1-diaminopropane-1-sulfonic acid
CID 87299428
aminomethylphosphonic acid;methanesulfonic acid
CID 173452453
[hydroxy(methyl)phosphoryl]methanesulfonic acid
CID 118860000
copper;1-hydroxypropane-1,1-disulfonic acid
CID 174846958
[2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid
CID 59972216
2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid
CID 173238819
2,2-diethylhexylphosphonic acid;ethanol
CID 157236281
ethylphosphonic acid;phosphoric acid
CID 87124135

Frequently Asked Questions

What is the IUPAC name of 3-(phosphonomethyl)pentane-3-sulfonic acid?
The IUPAC name of 3-(phosphonomethyl)pentane-3-sulfonic acid (CID 88642729) is 3-(phosphonomethyl)pentane-3-sulfonic acid.
What is the SMILES notation for 3-(phosphonomethyl)pentane-3-sulfonic acid?
The canonical SMILES for 3-(phosphonomethyl)pentane-3-sulfonic acid is CCC(CC)(CP(=O)(O)O)S(=O)(=O)O.
What is the InChIKey of 3-(phosphonomethyl)pentane-3-sulfonic acid?
The InChIKey is HPGHMBAMNGYAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O6PS/c1-3-6(4-2,14(10,11)12)5-13(7,8)9/h3-5H2,1-2H3,(H2,7,8,9)(H,10,11,12).
What are the key properties of 3-(phosphonomethyl)pentane-3-sulfonic acid?
3-(phosphonomethyl)pentane-3-sulfonic acid has a molecular weight of 246.22 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phosphonomethyl)pentane-3-sulfonic acid is sourced from PubChem (CID 88642729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).