octane;sulfo 2-hydroxybutanoate

C12H26O6S — CID 175267407

IUPACoctane;sulfo 2-hydroxybutanoate
SMILESCCC(O)C(=O)OS(=O)(=O)O.CCCCCCCC
InChIInChI=1S/C8H18.C4H8O6S/c1-3-5-7-8-6-4-2;1-2-3(5)4(6)10-11(7,8)9/h3-8H2,1-2H3;3,5H,2H2,1H3,(H,7,8,9)
InChIKeyOAGJTIMRLLHQGR-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.47
Rot. Bonds8

About octane;sulfo 2-hydroxybutanoate

octane;sulfo 2-hydroxybutanoate (PubChem CID 175267407) has the molecular formula C12H26O6S and a molecular weight of 298.40 g/mol. Its IUPAC name is octane;sulfo 2-hydroxybutanoate.

Molecular Properties

Compound Nameoctane;sulfo 2-hydroxybutanoate
PubChem CID175267407
Molecular FormulaC12H26O6S
Molecular Weight298.40 g/mol
Exact Mass298.15
IUPAC Nameoctane;sulfo 2-hydroxybutanoate
SMILESCCC(O)C(=O)OS(=O)(=O)O.CCCCCCCC
InChIInChI=1S/C8H18.C4H8O6S/c1-3-5-7-8-6-4-2;1-2-3(5)4(6)10-11(7,8)9/h3-8H2,1-2H3;3,5H,2H2,1H3,(H,7,8,9)
InChIKeyOAGJTIMRLLHQGR-UHFFFAOYSA-N
XLogP2.47
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 2-hydroxybutanoate
CID 521365
1-aminopropan-1-ol;dodecyl hydrogen sulfate
CID 175192764
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
heptane;propan-2-ol;sulfuric acid
CID 87329461
decan-3-yl hydrogen sulfate
CID 88755449
calcium;hydride;sulfo octadecanoate
CID 173018133
4-O-sulfo 1-O-tridecyl butanedioate
CID 87626037
pentacosan-13-amine;sulfuric acid
CID 135341364
sulfuric acid;tridecane
CID 91872702
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid
CID 151419203

Frequently Asked Questions

What is the IUPAC name of octane;sulfo 2-hydroxybutanoate?
The IUPAC name of octane;sulfo 2-hydroxybutanoate (CID 175267407) is octane;sulfo 2-hydroxybutanoate.
What is the SMILES notation for octane;sulfo 2-hydroxybutanoate?
The canonical SMILES for octane;sulfo 2-hydroxybutanoate is CCC(O)C(=O)OS(=O)(=O)O.CCCCCCCC.
What is the InChIKey of octane;sulfo 2-hydroxybutanoate?
The InChIKey is OAGJTIMRLLHQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C4H8O6S/c1-3-5-7-8-6-4-2;1-2-3(5)4(6)10-11(7,8)9/h3-8H2,1-2H3;3,5H,2H2,1H3,(H,7,8,9).
What are the key properties of octane;sulfo 2-hydroxybutanoate?
octane;sulfo 2-hydroxybutanoate has a molecular weight of 298.40 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octane;sulfo 2-hydroxybutanoate is sourced from PubChem (CID 175267407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).