5-ethoxy-5-methylhexane-1-sulfonic acid

C9H20O4S — CID 139351532

IUPAC5-ethoxy-5-methylhexane-1-sulfonic acid
SMILESCCOC(C)(C)CCCCS(=O)(=O)O
InChIInChI=1S/C9H20O4S/c1-4-13-9(2,3)7-5-6-8-14(10,11)12/h4-8H2,1-3H3,(H,10,11,12)
InChIKeyMFRGUQYENMRBGE-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.86
Rot. Bonds7

About 5-ethoxy-5-methylhexane-1-sulfonic acid

5-ethoxy-5-methylhexane-1-sulfonic acid (PubChem CID 139351532) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is 5-ethoxy-5-methylhexane-1-sulfonic acid.

Molecular Properties

Compound Name5-ethoxy-5-methylhexane-1-sulfonic acid
PubChem CID139351532
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name5-ethoxy-5-methylhexane-1-sulfonic acid
SMILESCCOC(C)(C)CCCCS(=O)(=O)O
InChIInChI=1S/C9H20O4S/c1-4-13-9(2,3)7-5-6-8-14(10,11)12/h4-8H2,1-3H3,(H,10,11,12)
InChIKeyMFRGUQYENMRBGE-UHFFFAOYSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-ethoxy-2-methylundecane
CID 150956805
4-(tert-butylamino)butane-1-sulfonic acid
CID 11264273
4-ethoxysulfonylbutane-1-sulfonic acid
CID 123377726
7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid
CID 142684707
3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid
CID 18699565
5-ethoxypentane-1-sulfonic acid
CID 56995541
octane-1,8-disulfonic acid
CID 18172926
N-(4-ethoxy-4-methylpentyl)-6-(pentanoylamino)hexanamide
CID 138517805
decane-1-sulfonic acid
CID 157391186
CID 172750944
CID 172750944
gold;pentane-1-sulfonic acid
CID 174800543
7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-5-methylhexane-1-sulfonic acid?
The IUPAC name of 5-ethoxy-5-methylhexane-1-sulfonic acid (CID 139351532) is 5-ethoxy-5-methylhexane-1-sulfonic acid.
What is the SMILES notation for 5-ethoxy-5-methylhexane-1-sulfonic acid?
The canonical SMILES for 5-ethoxy-5-methylhexane-1-sulfonic acid is CCOC(C)(C)CCCCS(=O)(=O)O.
What is the InChIKey of 5-ethoxy-5-methylhexane-1-sulfonic acid?
The InChIKey is MFRGUQYENMRBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c1-4-13-9(2,3)7-5-6-8-14(10,11)12/h4-8H2,1-3H3,(H,10,11,12).
What are the key properties of 5-ethoxy-5-methylhexane-1-sulfonic acid?
5-ethoxy-5-methylhexane-1-sulfonic acid has a molecular weight of 224.32 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-methylhexane-1-sulfonic acid is sourced from PubChem (CID 139351532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).