2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol

C8H21NO9S — CID 19097590

IUPAC2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol
SMILESNCCS(=O)(=O)O.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H14O6.C2H7NO3S/c7-1-3(9)5(11)6(12)4(10)2-8;3-1-2-7(4,5)6/h3-12H,1-2H2;1-3H2,(H,4,5,6)
InChIKeyMWHOKBRDVLTAPE-UHFFFAOYSA-N
MW307.32 g/mol
LogP-4.75
Rot. Bonds7

About 2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol

2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol (PubChem CID 19097590) has the molecular formula C8H21NO9S and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol
PubChem CID19097590
Molecular FormulaC8H21NO9S
Molecular Weight307.32 g/mol
Exact Mass307.09
IUPAC Name2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol
SMILESNCCS(=O)(=O)O.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H14O6.C2H7NO3S/c7-1-3(9)5(11)6(12)4(10)2-8;3-1-2-7(4,5)6/h3-12H,1-2H2;1-3H2,(H,4,5,6)
InChIKeyMWHOKBRDVLTAPE-UHFFFAOYSA-N
XLogP-4.75
TPSA201.77 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.32
LogP ≤ 5-4.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
2-aminoethanesulfonic acid;iron
CID 174379186
2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992
Ethanesulfonic acid,2-amino-, sodium salt (1:1)
CID 53471337
strontium;2-aminoethanesulfonic acid;hydride
CID 174530602
2-aminoethanesulfonic acid;deuterium monohydride
CID 175205944
2-aminoethanesulfonic acid;2-aminoethanol;manganese;zinc;dihydrochloride
CID 173378884
lithium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydride
CID 173340002
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
2-aminoethanesulfonic acid;urea;hydrate
CID 134249189

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol?
The IUPAC name of 2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol (CID 19097590) is 2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for 2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol is NCCS(=O)(=O)O.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol?
The InChIKey is MWHOKBRDVLTAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6.C2H7NO3S/c7-1-3(9)5(11)6(12)4(10)2-8;3-1-2-7(4,5)6/h3-12H,1-2H2;1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol?
2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol has a molecular weight of 307.32 g/mol, XLogP of -4.75, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 19097590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).