2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid

C8H21NO8S2 — CID 20545749

IUPAC2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.O=S(=O)(O)CCNCC(O)CO
InChIInChI=1S/C5H13NO5S.C3H8O3S/c7-4-5(8)3-6-1-2-12(9,10)11;1-2-3-7(4,5)6/h5-8H,1-4H2,(H,9,10,11);2-3H2,1H3,(H,4,5,6)
InChIKeyRVZFHCMQWKQZIE-UHFFFAOYSA-N
MW323.39 g/mol
LogP-1.90
Rot. Bonds8

About 2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid

2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid (PubChem CID 20545749) has the molecular formula C8H21NO8S2 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid
PubChem CID20545749
Molecular FormulaC8H21NO8S2
Molecular Weight323.39 g/mol
Exact Mass323.07
IUPAC Name2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.O=S(=O)(O)CCNCC(O)CO
InChIInChI=1S/C5H13NO5S.C3H8O3S/c7-4-5(8)3-6-1-2-12(9,10)11;1-2-3-7(4,5)6/h5-8H,1-4H2,(H,9,10,11);2-3H2,1H3,(H,4,5,6)
InChIKeyRVZFHCMQWKQZIE-UHFFFAOYSA-N
XLogP-1.90
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
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

2-(2,3-dihydroxypropylamino)ethanesulfonic acid
CID 20545750
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013
(2R)-3-(dodecylamino)propane-1,2-diol
CID 98095014
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
N-ethylethanamine;propane-1-sulfonic acid
CID 159426890
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
2-(decylamino)ethanesulfonic acid
CID 13089902
2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid
CID 88932687
methanesulfonic acid;propane-1,2,3-triol
CID 71359937
hydrazine;propane-1-sulfonic acid
CID 159325511
(2R)-3-[[(2S)-2,3-dihydroxypropyl]amino]propane-1,2-diol
CID 93482173

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid?
The IUPAC name of 2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid (CID 20545749) is 2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid is CCCS(=O)(=O)O.O=S(=O)(O)CCNCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid?
The InChIKey is RVZFHCMQWKQZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO5S.C3H8O3S/c7-4-5(8)3-6-1-2-12(9,10)11;1-2-3-7(4,5)6/h5-8H,1-4H2,(H,9,10,11);2-3H2,1H3,(H,4,5,6).
What are the key properties of 2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid?
2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid has a molecular weight of 323.39 g/mol, XLogP of -1.90, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid is sourced from PubChem (CID 20545749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).