2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid

C9H18O6S — CID 87961771

IUPAC2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid
SMILESCCCCC(C(=O)O)C(O)COS(C)(=O)=O
InChIInChI=1S/C9H18O6S/c1-3-4-5-7(9(11)12)8(10)6-15-16(2,13)14/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyZAXSLLNBXMQKRO-UHFFFAOYSA-N
MW254.30 g/mol
LogP0.21
Rot. Bonds8

About 2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid

2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid (PubChem CID 87961771) has the molecular formula C9H18O6S and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid
PubChem CID87961771
Molecular FormulaC9H18O6S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Name2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid
SMILESCCCCC(C(=O)O)C(O)COS(C)(=O)=O
InChIInChI=1S/C9H18O6S/c1-3-4-5-7(9(11)12)8(10)6-15-16(2,13)14/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyZAXSLLNBXMQKRO-UHFFFAOYSA-N
XLogP0.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
2-(2-butoxyethoxy)ethanol;2-[2-(2-butoxyethoxy)-1-hydroxyethyl]hexanedioic acid
CID 88820726
2-ethyl-3-hydroxyoctanoic acid
CID 22508303
[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride
CID 159205538
2-octyldodecyl methanesulfonate
CID 19905964
(2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid
CID 57323674
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid
CID 14607539
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid?
The IUPAC name of 2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid (CID 87961771) is 2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid.
What is the SMILES notation for 2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid?
The canonical SMILES for 2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid is CCCCC(C(=O)O)C(O)COS(C)(=O)=O.
What is the InChIKey of 2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid?
The InChIKey is ZAXSLLNBXMQKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6S/c1-3-4-5-7(9(11)12)8(10)6-15-16(2,13)14/h7-8,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid?
2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid has a molecular weight of 254.30 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid is sourced from PubChem (CID 87961771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).