2-hexyl-3-methylbutane-1,4-disulfonic acid

C11H24O6S2 — CID 123852854

IUPAC2-hexyl-3-methylbutane-1,4-disulfonic acid
SMILESCCCCCCC(CS(=O)(=O)O)C(C)CS(=O)(=O)O
InChIInChI=1S/C11H24O6S2/c1-3-4-5-6-7-11(9-19(15,16)17)10(2)8-18(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14)(H,15,16,17)
InChIKeyNWHAWKGCJLMYAI-UHFFFAOYSA-N
MW316.44 g/mol
LogP1.98
Rot. Bonds10

About 2-hexyl-3-methylbutane-1,4-disulfonic acid

2-hexyl-3-methylbutane-1,4-disulfonic acid (PubChem CID 123852854) has the molecular formula C11H24O6S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-hexyl-3-methylbutane-1,4-disulfonic acid.

Molecular Properties

Compound Name2-hexyl-3-methylbutane-1,4-disulfonic acid
PubChem CID123852854
Molecular FormulaC11H24O6S2
Molecular Weight316.44 g/mol
Exact Mass316.10
IUPAC Name2-hexyl-3-methylbutane-1,4-disulfonic acid
SMILESCCCCCCC(CS(=O)(=O)O)C(C)CS(=O)(=O)O
InChIInChI=1S/C11H24O6S2/c1-3-4-5-6-7-11(9-19(15,16)17)10(2)8-18(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14)(H,15,16,17)
InChIKeyNWHAWKGCJLMYAI-UHFFFAOYSA-N
XLogP1.98
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
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'}

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Related Compounds

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11-butyl-12-methyldocosane
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CID 161374900
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CID 22415353
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CID 18963549

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-methylbutane-1,4-disulfonic acid?
The IUPAC name of 2-hexyl-3-methylbutane-1,4-disulfonic acid (CID 123852854) is 2-hexyl-3-methylbutane-1,4-disulfonic acid.
What is the SMILES notation for 2-hexyl-3-methylbutane-1,4-disulfonic acid?
The canonical SMILES for 2-hexyl-3-methylbutane-1,4-disulfonic acid is CCCCCCC(CS(=O)(=O)O)C(C)CS(=O)(=O)O.
What is the InChIKey of 2-hexyl-3-methylbutane-1,4-disulfonic acid?
The InChIKey is NWHAWKGCJLMYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O6S2/c1-3-4-5-6-7-11(9-19(15,16)17)10(2)8-18(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14)(H,15,16,17).
What are the key properties of 2-hexyl-3-methylbutane-1,4-disulfonic acid?
2-hexyl-3-methylbutane-1,4-disulfonic acid has a molecular weight of 316.44 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methylbutane-1,4-disulfonic acid is sourced from PubChem (CID 123852854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).