3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid

C8H18O5S — CID 141160981

IUPAC3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid
SMILESCC(O)C(C)(C)C(O)CCS(=O)(=O)O
InChIInChI=1S/C8H18O5S/c1-6(9)8(2,3)7(10)4-5-14(11,12)13/h6-7,9-10H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyHTVYYRAATNNXEI-UHFFFAOYSA-N
MW226.29 g/mol
LogP0.03
Rot. Bonds5

About 3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid

3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid (PubChem CID 141160981) has the molecular formula C8H18O5S and a molecular weight of 226.29 g/mol. Its IUPAC name is 3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid.

Molecular Properties

Compound Name3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid
PubChem CID141160981
Molecular FormulaC8H18O5S
Molecular Weight226.29 g/mol
Exact Mass226.09
IUPAC Name3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid
SMILESCC(O)C(C)(C)C(O)CCS(=O)(=O)O
InChIInChI=1S/C8H18O5S/c1-6(9)8(2,3)7(10)4-5-14(11,12)13/h6-7,9-10H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyHTVYYRAATNNXEI-UHFFFAOYSA-N
XLogP0.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
CID 87787087
CID 87787087
2-methylbutane-1,4-disulfonic acid
CID 23460781
3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514
3-methylhexane-1,6-disulfonic acid
CID 172692648
2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid
CID 90415242
3,3-dihydroxy-5-methylhexane-1-sulfonic acid
CID 170174250
(3S)-3-amino-5-methylhexane-1-sulfonic acid
CID 58052699
3-ethoxybutane-1-sulfonic acid
CID 89375212
3,3-dimethylbutane-1-sulfonic acid
CID 4293192
pentane-1,3,5-trisulfonic acid
CID 89390936
3,5-dihydroxypentane-1-sulfonic acid
CID 122552680

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid?
The IUPAC name of 3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid (CID 141160981) is 3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid.
What is the SMILES notation for 3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid?
The canonical SMILES for 3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid is CC(O)C(C)(C)C(O)CCS(=O)(=O)O.
What is the InChIKey of 3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid?
The InChIKey is HTVYYRAATNNXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O5S/c1-6(9)8(2,3)7(10)4-5-14(11,12)13/h6-7,9-10H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of 3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid?
3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid has a molecular weight of 226.29 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid is sourced from PubChem (CID 141160981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).