3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid

C7H17NO8S2 — CID 166824674

IUPAC3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCC(O)CNCS(=O)(=O)O
InChIInChI=1S/C7H17NO8S2/c9-7(4-8-6-18(13,14)15)5-16-2-1-3-17(10,11)12/h7-9H,1-6H2,(H,10,11,12)(H,13,14,15)
InChIKeyTZFWCORCMWKJQD-UHFFFAOYSA-N
MW307.35 g/mol
LogP-1.92
Rot. Bonds10

About 3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid

3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid (PubChem CID 166824674) has the molecular formula C7H17NO8S2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid
PubChem CID166824674
Molecular FormulaC7H17NO8S2
Molecular Weight307.35 g/mol
Exact Mass307.04
IUPAC Name3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCC(O)CNCS(=O)(=O)O
InChIInChI=1S/C7H17NO8S2/c9-7(4-8-6-18(13,14)15)5-16-2-1-3-17(10,11)12/h7-9H,1-6H2,(H,10,11,12)(H,13,14,15)
InChIKeyTZFWCORCMWKJQD-UHFFFAOYSA-N
XLogP-1.92
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid
CID 166750505
1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol
CID 54905327
[2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid
CID 15354195
2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid
CID 88932687
1-[[2-hydroxy-3-[6-(2-hydroxypropoxy)hexoxy]propyl]amino]-3-[6-(2-hydroxypropoxy)hexoxy]propan-2-ol
CID 89205374
N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide
CID 107266523
1-(2-methoxyethoxy)-3-[4-(2-methoxyethoxy)butylamino]propan-2-ol
CID 106990471
2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid
CID 21026797
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
1-butoxy-3-(prop-2-enylamino)propan-2-ol
CID 107262418
4-[(3-butoxy-2-hydroxypropyl)amino]butan-1-ol
CID 107263164
[3-(2-aminoethoxy)-2-hydroxypropyl]sulfamic acid
CID 15354179

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid (CID 166824674) is 3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOCC(O)CNCS(=O)(=O)O.
What is the InChIKey of 3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid?
The InChIKey is TZFWCORCMWKJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO8S2/c9-7(4-8-6-18(13,14)15)5-16-2-1-3-17(10,11)12/h7-9H,1-6H2,(H,10,11,12)(H,13,14,15).
What are the key properties of 3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid?
3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid has a molecular weight of 307.35 g/mol, XLogP of -1.92, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid is sourced from PubChem (CID 166824674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).