3-methylhexane-1,6-disulfonic acid

C7H16O6S2 — CID 172692648

IUPAC3-methylhexane-1,6-disulfonic acid
SMILESCC(CCCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C7H16O6S2/c1-7(4-6-15(11,12)13)3-2-5-14(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)(H,11,12,13)
InChIKeyBWVOGAUEFPJGPI-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.57
Rot. Bonds7

About 3-methylhexane-1,6-disulfonic acid

3-methylhexane-1,6-disulfonic acid (PubChem CID 172692648) has the molecular formula C7H16O6S2 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-methylhexane-1,6-disulfonic acid.

Molecular Properties

Compound Name3-methylhexane-1,6-disulfonic acid
PubChem CID172692648
Molecular FormulaC7H16O6S2
Molecular Weight260.33 g/mol
Exact Mass260.04
IUPAC Name3-methylhexane-1,6-disulfonic acid
SMILESCC(CCCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C7H16O6S2/c1-7(4-6-15(11,12)13)3-2-5-14(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)(H,11,12,13)
InChIKeyBWVOGAUEFPJGPI-UHFFFAOYSA-N
XLogP0.57
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.57
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

4,6-dimethylheptane-1-sulfonic acid
CID 90030626
2-methylbutane-1,4-disulfonic acid
CID 23460781
butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid
CID 158385667
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
16-methylheptadecane-1-sulfonic acid
CID 19380804
4-(1-sulfoethyl)heptane-1,5-disulfonic acid
CID 90691659
4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid
CID 168873078
3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514
CID 87787087
CID 87787087
CID 88853027
CID 88853027
octane-1,8-disulfonic acid
CID 18172926
6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid
CID 175529439

Frequently Asked Questions

What is the IUPAC name of 3-methylhexane-1,6-disulfonic acid?
The IUPAC name of 3-methylhexane-1,6-disulfonic acid (CID 172692648) is 3-methylhexane-1,6-disulfonic acid.
What is the SMILES notation for 3-methylhexane-1,6-disulfonic acid?
The canonical SMILES for 3-methylhexane-1,6-disulfonic acid is CC(CCCS(=O)(=O)O)CCS(=O)(=O)O.
What is the InChIKey of 3-methylhexane-1,6-disulfonic acid?
The InChIKey is BWVOGAUEFPJGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S2/c1-7(4-6-15(11,12)13)3-2-5-14(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)(H,11,12,13).
What are the key properties of 3-methylhexane-1,6-disulfonic acid?
3-methylhexane-1,6-disulfonic acid has a molecular weight of 260.33 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexane-1,6-disulfonic acid is sourced from PubChem (CID 172692648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).