3-butan-2-yl-4-methylhexane-1,6-disulfonic acid

C11H24O6S2 — CID 123492178

IUPAC3-butan-2-yl-4-methylhexane-1,6-disulfonic acid
SMILESCCC(C)C(CCS(=O)(=O)O)C(C)CCS(=O)(=O)O
InChIInChI=1S/C11H24O6S2/c1-4-9(2)11(6-8-19(15,16)17)10(3)5-7-18(12,13)14/h9-11H,4-8H2,1-3H3,(H,12,13,14)(H,15,16,17)
InChIKeyJLOCZBALNMCKLK-UHFFFAOYSA-N
MW316.44 g/mol
LogP1.84
Rot. Bonds9

About 3-butan-2-yl-4-methylhexane-1,6-disulfonic acid

3-butan-2-yl-4-methylhexane-1,6-disulfonic acid (PubChem CID 123492178) has the molecular formula C11H24O6S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-butan-2-yl-4-methylhexane-1,6-disulfonic acid.

Molecular Properties

Compound Name3-butan-2-yl-4-methylhexane-1,6-disulfonic acid
PubChem CID123492178
Molecular FormulaC11H24O6S2
Molecular Weight316.44 g/mol
Exact Mass316.10
IUPAC Name3-butan-2-yl-4-methylhexane-1,6-disulfonic acid
SMILESCCC(C)C(CCS(=O)(=O)O)C(C)CCS(=O)(=O)O
InChIInChI=1S/C11H24O6S2/c1-4-9(2)11(6-8-19(15,16)17)10(3)5-7-18(12,13)14/h9-11H,4-8H2,1-3H3,(H,12,13,14)(H,15,16,17)
InChIKeyJLOCZBALNMCKLK-UHFFFAOYSA-N
XLogP1.84
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514
3-ethoxybutane-1-sulfonic acid
CID 89375212
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid
CID 175377714
2-methylbutane-1,4-disulfonic acid
CID 23460781
CID 87787087
CID 87787087
heptane-1,3,5-trisulfonic acid
CID 59142045
(2S)-2-ethyl-4-sulfobutanethioic S-acid
CID 87588089
3-methylhexane-1,6-disulfonic acid
CID 172692648
3-hydroxy-3-propoxypropane-1-sulfonic acid
CID 141264986
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-methylhexane-1,6-disulfonic acid?
The IUPAC name of 3-butan-2-yl-4-methylhexane-1,6-disulfonic acid (CID 123492178) is 3-butan-2-yl-4-methylhexane-1,6-disulfonic acid.
What is the SMILES notation for 3-butan-2-yl-4-methylhexane-1,6-disulfonic acid?
The canonical SMILES for 3-butan-2-yl-4-methylhexane-1,6-disulfonic acid is CCC(C)C(CCS(=O)(=O)O)C(C)CCS(=O)(=O)O.
What is the InChIKey of 3-butan-2-yl-4-methylhexane-1,6-disulfonic acid?
The InChIKey is JLOCZBALNMCKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O6S2/c1-4-9(2)11(6-8-19(15,16)17)10(3)5-7-18(12,13)14/h9-11H,4-8H2,1-3H3,(H,12,13,14)(H,15,16,17).
What are the key properties of 3-butan-2-yl-4-methylhexane-1,6-disulfonic acid?
3-butan-2-yl-4-methylhexane-1,6-disulfonic acid has a molecular weight of 316.44 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-methylhexane-1,6-disulfonic acid is sourced from PubChem (CID 123492178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).