3,3-dihydroxy-5-methylhexane-1-sulfonic acid

C7H16O5S — CID 170174250

IUPAC3,3-dihydroxy-5-methylhexane-1-sulfonic acid
SMILESCC(C)CC(O)(O)CCS(=O)(=O)O
InChIInChI=1S/C7H16O5S/c1-6(2)5-7(8,9)3-4-13(10,11)12/h6,8-9H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyRSAPZWWJXAVVAT-UHFFFAOYSA-N
MW212.27 g/mol
LogP-0.01
Rot. Bonds5

About 3,3-dihydroxy-5-methylhexane-1-sulfonic acid

3,3-dihydroxy-5-methylhexane-1-sulfonic acid (PubChem CID 170174250) has the molecular formula C7H16O5S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3,3-dihydroxy-5-methylhexane-1-sulfonic acid.

Molecular Properties

Compound Name3,3-dihydroxy-5-methylhexane-1-sulfonic acid
PubChem CID170174250
Molecular FormulaC7H16O5S
Molecular Weight212.27 g/mol
Exact Mass212.07
IUPAC Name3,3-dihydroxy-5-methylhexane-1-sulfonic acid
SMILESCC(C)CC(O)(O)CCS(=O)(=O)O
InChIInChI=1S/C7H16O5S/c1-6(2)5-7(8,9)3-4-13(10,11)12/h6,8-9H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyRSAPZWWJXAVVAT-UHFFFAOYSA-N
XLogP-0.01
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylbutane-1-sulfonic acid
CID 4293192
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol
CID 114865370
azane;3,3-diethylpentane-1-sulfonic acid
CID 175325645
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid
CID 141160981
3-ethyl-3-sulfanylpentane-1,5-disulfonic acid
CID 175541901
16-methylheptadecane-1-sulfonic acid
CID 19380804
ethane-1,1-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid)
CID 87329595
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774
2-hydroxy-2-methylpropane-1-sulfonic acid
CID 18457605
ethane-1,2-disulfonic acid;methane
CID 161397392

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-5-methylhexane-1-sulfonic acid?
The IUPAC name of 3,3-dihydroxy-5-methylhexane-1-sulfonic acid (CID 170174250) is 3,3-dihydroxy-5-methylhexane-1-sulfonic acid.
What is the SMILES notation for 3,3-dihydroxy-5-methylhexane-1-sulfonic acid?
The canonical SMILES for 3,3-dihydroxy-5-methylhexane-1-sulfonic acid is CC(C)CC(O)(O)CCS(=O)(=O)O.
What is the InChIKey of 3,3-dihydroxy-5-methylhexane-1-sulfonic acid?
The InChIKey is RSAPZWWJXAVVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O5S/c1-6(2)5-7(8,9)3-4-13(10,11)12/h6,8-9H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 3,3-dihydroxy-5-methylhexane-1-sulfonic acid?
3,3-dihydroxy-5-methylhexane-1-sulfonic acid has a molecular weight of 212.27 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-5-methylhexane-1-sulfonic acid is sourced from PubChem (CID 170174250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).