octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol

C18H30O4S2 — CID 22605132

IUPACoctane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol
SMILESCCCCCCCCS(=O)(=O)[O-].Oc1ccc([S+]2CCCC2)cc1
InChIInChI=1S/C10H12OS.C8H18O3S/c11-9-3-5-10(6-4-9)12-7-1-2-8-12;1-2-3-4-5-6-7-8-12(9,10)11/h3-6H,1-2,7-8H2;2-8H2,1H3,(H,9,10,11)
InChIKeyPIBMBUWFIODVRL-UHFFFAOYSA-N
MW374.57 g/mol
LogP4.06
Rot. Bonds8

About octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol

octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol (PubChem CID 22605132) has the molecular formula C18H30O4S2 and a molecular weight of 374.57 g/mol. Its IUPAC name is octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol.

Molecular Properties

Compound Nameoctane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol
PubChem CID22605132
Molecular FormulaC18H30O4S2
Molecular Weight374.57 g/mol
Exact Mass374.16
IUPAC Nameoctane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol
SMILESCCCCCCCCS(=O)(=O)[O-].Oc1ccc([S+]2CCCC2)cc1
InChIInChI=1S/C10H12OS.C8H18O3S/c11-9-3-5-10(6-4-9)12-7-1-2-8-12;1-2-3-4-5-6-7-8-12(9,10)11/h3-6H,1-2,7-8H2;2-8H2,1H3,(H,9,10,11)
InChIKeyPIBMBUWFIODVRL-UHFFFAOYSA-N
XLogP4.06
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium dodecane-1-sulfonate
CID 23665726
potassium tridecane-1-sulfonate
CID 23711351
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
zinc bis(tetradecane-1-sulfonate)
CID 139716467
tris(dodecane-1-sulfonate);scandium(3+)
CID 11650744

Frequently Asked Questions

What is the IUPAC name of octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol?
The IUPAC name of octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol (CID 22605132) is octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol.
What is the SMILES notation for octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol?
The canonical SMILES for octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol is CCCCCCCCS(=O)(=O)[O-].Oc1ccc([S+]2CCCC2)cc1.
What is the InChIKey of octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol?
The InChIKey is PIBMBUWFIODVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS.C8H18O3S/c11-9-3-5-10(6-4-9)12-7-1-2-8-12;1-2-3-4-5-6-7-8-12(9,10)11/h3-6H,1-2,7-8H2;2-8H2,1H3,(H,9,10,11).
What are the key properties of octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol?
octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol has a molecular weight of 374.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol is sourced from PubChem (CID 22605132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).