3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane

C17H38O6S — CID 174807048

IUPAC3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane
SMILESCC(O)(O)C(C)(C)S(=O)(=O)O.CCCCCCOCCCCCC
InChIInChI=1S/C12H26O.C5H12O5S/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-4(2,5(3,6)7)11(8,9)10/h3-12H2,1-2H3;6-7H,1-3H3,(H,8,9,10)
InChIKeyCRWYJJQREMMMBI-UHFFFAOYSA-N
MW370.55 g/mol
LogP3.52
Rot. Bonds12

About 3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane

3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane (PubChem CID 174807048) has the molecular formula C17H38O6S and a molecular weight of 370.55 g/mol. Its IUPAC name is 3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane.

Molecular Properties

Compound Name3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane
PubChem CID174807048
Molecular FormulaC17H38O6S
Molecular Weight370.55 g/mol
Exact Mass370.24
IUPAC Name3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane
SMILESCC(O)(O)C(C)(C)S(=O)(=O)O.CCCCCCOCCCCCC
InChIInChI=1S/C12H26O.C5H12O5S/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-4(2,5(3,6)7)11(8,9)10/h3-12H2,1-2H3;6-7H,1-3H3,(H,8,9,10)
InChIKeyCRWYJJQREMMMBI-UHFFFAOYSA-N
XLogP3.52
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
CID 100956617
sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate
CID 174656108
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14151438
2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21351862
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane?
The IUPAC name of 3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane (CID 174807048) is 3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane.
What is the SMILES notation for 3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane?
The canonical SMILES for 3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane is CC(O)(O)C(C)(C)S(=O)(=O)O.CCCCCCOCCCCCC.
What is the InChIKey of 3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane?
The InChIKey is CRWYJJQREMMMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.C5H12O5S/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-4(2,5(3,6)7)11(8,9)10/h3-12H2,1-2H3;6-7H,1-3H3,(H,8,9,10).
What are the key properties of 3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane?
3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane has a molecular weight of 370.55 g/mol, XLogP of 3.52, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane is sourced from PubChem (CID 174807048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).