octan-4-yloxysulfonylmethanesulfonic acid

C9H20O6S2 — CID 90417516

IUPACoctan-4-yloxysulfonylmethanesulfonic acid
SMILESCCCCC(CCC)OS(=O)(=O)CS(=O)(=O)O
InChIInChI=1S/C9H20O6S2/c1-3-5-7-9(6-4-2)15-17(13,14)8-16(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)
InChIKeyZJIGSEKVEKLRPE-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.54
Rot. Bonds9

About octan-4-yloxysulfonylmethanesulfonic acid

octan-4-yloxysulfonylmethanesulfonic acid (PubChem CID 90417516) has the molecular formula C9H20O6S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is octan-4-yloxysulfonylmethanesulfonic acid.

Molecular Properties

Compound Nameoctan-4-yloxysulfonylmethanesulfonic acid
PubChem CID90417516
Molecular FormulaC9H20O6S2
Molecular Weight288.39 g/mol
Exact Mass288.07
IUPAC Nameoctan-4-yloxysulfonylmethanesulfonic acid
SMILESCCCCC(CCC)OS(=O)(=O)CS(=O)(=O)O
InChIInChI=1S/C9H20O6S2/c1-3-5-7-9(6-4-2)15-17(13,14)8-16(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)
InChIKeyZJIGSEKVEKLRPE-UHFFFAOYSA-N
XLogP1.54
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
dihexan-3-yl methanedisulfonate
CID 89482939
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
4-ethoxydodecane;sulfuric acid
CID 87841741
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
ethyl hexadecan-4-yl sulfate
CID 174417730
octadecan-9-yl sulfo sulfate
CID 154422856
propan-2-yloxysulfonylmethanesulfonic acid
CID 151617954
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235
butoxysulfonylmethanesulfonic acid
CID 151818041
sodium nonadecan-5-yl sulfate
CID 175685922

Frequently Asked Questions

What is the IUPAC name of octan-4-yloxysulfonylmethanesulfonic acid?
The IUPAC name of octan-4-yloxysulfonylmethanesulfonic acid (CID 90417516) is octan-4-yloxysulfonylmethanesulfonic acid.
What is the SMILES notation for octan-4-yloxysulfonylmethanesulfonic acid?
The canonical SMILES for octan-4-yloxysulfonylmethanesulfonic acid is CCCCC(CCC)OS(=O)(=O)CS(=O)(=O)O.
What is the InChIKey of octan-4-yloxysulfonylmethanesulfonic acid?
The InChIKey is ZJIGSEKVEKLRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O6S2/c1-3-5-7-9(6-4-2)15-17(13,14)8-16(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12).
What are the key properties of octan-4-yloxysulfonylmethanesulfonic acid?
octan-4-yloxysulfonylmethanesulfonic acid has a molecular weight of 288.39 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-4-yloxysulfonylmethanesulfonic acid is sourced from PubChem (CID 90417516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).