3-hexan-2-ylsulfanylpropane-1-sulfonate

C9H19O3S2- — CID 59222590

IUPAC3-hexan-2-ylsulfanylpropane-1-sulfonate
SMILESCCCCC(C)SCCCS(=O)(=O)[O-]
InChIInChI=1S/C9H20O3S2/c1-3-4-6-9(2)13-7-5-8-14(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)/p-1
InChIKeyBCHPCLKNKNNGAW-UHFFFAOYSA-M
MW239.38 g/mol
LogP2.23
Rot. Bonds8

About 3-hexan-2-ylsulfanylpropane-1-sulfonate

3-hexan-2-ylsulfanylpropane-1-sulfonate (PubChem CID 59222590) has the molecular formula C9H19O3S2- and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-hexan-2-ylsulfanylpropane-1-sulfonate.

Molecular Properties

Compound Name3-hexan-2-ylsulfanylpropane-1-sulfonate
PubChem CID59222590
Molecular FormulaC9H19O3S2-
Molecular Weight239.38 g/mol
Exact Mass239.08
IUPAC Name3-hexan-2-ylsulfanylpropane-1-sulfonate
SMILESCCCCC(C)SCCCS(=O)(=O)[O-]
InChIInChI=1S/C9H20O3S2/c1-3-4-6-9(2)13-7-5-8-14(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)/p-1
InChIKeyBCHPCLKNKNNGAW-UHFFFAOYSA-M
XLogP2.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-tetradecan-2-ylsulfanylpropane-1-sulfonate
CID 59222637
lithium butane-1-sulfonate
CID 23684871
aluminum tris(butane-1-sulfonate)
CID 158588198
sodium 3-butylheptane-1-sulfonate
CID 175269383
CID 21277428
CID 21277428
silver decane-1-sulfonate
CID 18615614
lithium hexane-1-sulfonate
CID 87141758
silver pentadecane-1-sulfonate
CID 102573896
cesium hexane-1-sulfonate
CID 141317548
butane-1-sulfonate;trihexyl(tetradecyl)phosphanium
CID 122436788
4-trioctylphosphaniumylbutane-1-sulfonate
CID 172738171
3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium
CID 88549640

Frequently Asked Questions

What is the IUPAC name of 3-hexan-2-ylsulfanylpropane-1-sulfonate?
The IUPAC name of 3-hexan-2-ylsulfanylpropane-1-sulfonate (CID 59222590) is 3-hexan-2-ylsulfanylpropane-1-sulfonate.
What is the SMILES notation for 3-hexan-2-ylsulfanylpropane-1-sulfonate?
The canonical SMILES for 3-hexan-2-ylsulfanylpropane-1-sulfonate is CCCCC(C)SCCCS(=O)(=O)[O-].
What is the InChIKey of 3-hexan-2-ylsulfanylpropane-1-sulfonate?
The InChIKey is BCHPCLKNKNNGAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20O3S2/c1-3-4-6-9(2)13-7-5-8-14(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)/p-1.
What are the key properties of 3-hexan-2-ylsulfanylpropane-1-sulfonate?
3-hexan-2-ylsulfanylpropane-1-sulfonate has a molecular weight of 239.38 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-2-ylsulfanylpropane-1-sulfonate is sourced from PubChem (CID 59222590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).