6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid

C8H18O5S — CID 57135069

IUPAC6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid
SMILESCC(O)C(CCCCO)CS(=O)(=O)O
InChIInChI=1S/C8H18O5S/c1-7(10)8(4-2-3-5-9)6-14(11,12)13/h7-10H,2-6H2,1H3,(H,11,12,13)
InChIKeyUYFWFBATRBBBKF-UHFFFAOYSA-N
MW226.29 g/mol
LogP0.03
Rot. Bonds7

About 6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid

6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid (PubChem CID 57135069) has the molecular formula C8H18O5S and a molecular weight of 226.29 g/mol. Its IUPAC name is 6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid
PubChem CID57135069
Molecular FormulaC8H18O5S
Molecular Weight226.29 g/mol
Exact Mass226.09
IUPAC Name6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid
SMILESCC(O)C(CCCCO)CS(=O)(=O)O
InChIInChI=1S/C8H18O5S/c1-7(10)8(4-2-3-5-9)6-14(11,12)13/h7-10H,2-6H2,1H3,(H,11,12,13)
InChIKeyUYFWFBATRBBBKF-UHFFFAOYSA-N
XLogP0.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid 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

1-Dodecanesulfonic acid, 2(3-,4-,5-,6 or 7)-hydroxy-
CID 3015057
4-Hydroxytetradecane 1-sulfonic acid
CID 20387175
1-Octanesulfonic acid, 1-hydroxy-3,7-dimethyl-, sodium salt (1:1)
CID 23668756
3-Hydroxydodecane-1-sulfonic acid
CID 20387159
1-Hexanol, 2-ethyl-, methanesulfonate
CID 71329451
Sodium 6-hydroxy-2-methylheptane-3-sulfonate
CID 139610245
2-Ethylhexanol Sulfonsaure
CID 129631717
1-Hydroxy-3,7-dimethyl-1-octanesulfonic acid
CID 111380
CID 170845250
CID 170845250
Sodium 2-ethyl-1-hydroxyhexane-1-sulfonate
CID 170849212
2-Hydroxydecane-1-sulfonic acid
CID 3015087
2-hydroxyoctane-1-sulfonic Acid
CID 10900496

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid?
The IUPAC name of 6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid (CID 57135069) is 6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid.
What is the SMILES notation for 6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid?
The canonical SMILES for 6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid is CC(O)C(CCCCO)CS(=O)(=O)O.
What is the InChIKey of 6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid?
The InChIKey is UYFWFBATRBBBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O5S/c1-7(10)8(4-2-3-5-9)6-14(11,12)13/h7-10H,2-6H2,1H3,(H,11,12,13).
What are the key properties of 6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid?
6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid has a molecular weight of 226.29 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid is sourced from PubChem (CID 57135069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).