4-methylhexane-3-sulfonic acid

C7H16O3S — CID 175310277

IUPAC4-methylhexane-3-sulfonic acid
SMILESCCC(C)C(CC)S(=O)(=O)O
InChIInChI=1S/C7H16O3S/c1-4-6(3)7(5-2)11(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyQBMVXAAMZBAELA-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.70
Rot. Bonds4

About 4-methylhexane-3-sulfonic acid

4-methylhexane-3-sulfonic acid (PubChem CID 175310277) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 4-methylhexane-3-sulfonic acid.

Molecular Properties

Compound Name4-methylhexane-3-sulfonic acid
PubChem CID175310277
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name4-methylhexane-3-sulfonic acid
SMILESCCC(C)C(CC)S(=O)(=O)O
InChIInChI=1S/C7H16O3S/c1-4-6(3)7(5-2)11(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyQBMVXAAMZBAELA-UHFFFAOYSA-N
XLogP1.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
1,1,2-trihydroxypentane-3-sulfonic acid
CID 174997818
(2R)-butane-2-sulfonic acid
CID 46398806
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid
CID 87151605
sodium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
CID 174952019
calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
CID 174816191
CID 87069248
CID 87069248
dodecane-3,4-disulfonic acid
CID 90992683
4-(1-sulfoethyl)heptane-1,5-disulfonic acid
CID 90691659
3-methylheptane-4-sulfonamide
CID 87086949
2-methylbutane-1-sulfonic acid;yttrium
CID 59092791

Frequently Asked Questions

What is the IUPAC name of 4-methylhexane-3-sulfonic acid?
The IUPAC name of 4-methylhexane-3-sulfonic acid (CID 175310277) is 4-methylhexane-3-sulfonic acid.
What is the SMILES notation for 4-methylhexane-3-sulfonic acid?
The canonical SMILES for 4-methylhexane-3-sulfonic acid is CCC(C)C(CC)S(=O)(=O)O.
What is the InChIKey of 4-methylhexane-3-sulfonic acid?
The InChIKey is QBMVXAAMZBAELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-4-6(3)7(5-2)11(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10).
What are the key properties of 4-methylhexane-3-sulfonic acid?
4-methylhexane-3-sulfonic acid has a molecular weight of 180.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexane-3-sulfonic acid is sourced from PubChem (CID 175310277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).