dimethyl(2-sulfooxydodecyl)sulfanium

C14H31O4S2+ — CID 134927998

IUPACdimethyl(2-sulfooxydodecyl)sulfanium
SMILESCCCCCCCCCCC(C[S+](C)C)OS(=O)(=O)O
InChIInChI=1S/C14H30O4S2/c1-4-5-6-7-8-9-10-11-12-14(13-19(2)3)18-20(15,16)17/h14H,4-13H2,1-3H3/p+1
InChIKeyQGVYHJUSOQEGOE-UHFFFAOYSA-O
MW327.53 g/mol
LogP3.58
Rot. Bonds13

About dimethyl(2-sulfooxydodecyl)sulfanium

dimethyl(2-sulfooxydodecyl)sulfanium (PubChem CID 134927998) has the molecular formula C14H31O4S2+ and a molecular weight of 327.53 g/mol. Its IUPAC name is dimethyl(2-sulfooxydodecyl)sulfanium.

Molecular Properties

Compound Namedimethyl(2-sulfooxydodecyl)sulfanium
PubChem CID134927998
Molecular FormulaC14H31O4S2+
Molecular Weight327.53 g/mol
Exact Mass327.17
IUPAC Namedimethyl(2-sulfooxydodecyl)sulfanium
SMILESCCCCCCCCCCC(C[S+](C)C)OS(=O)(=O)O
InChIInChI=1S/C14H30O4S2/c1-4-5-6-7-8-9-10-11-12-14(13-19(2)3)18-20(15,16)17/h14H,4-13H2,1-3H3/p+1
InChIKeyQGVYHJUSOQEGOE-UHFFFAOYSA-O
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
decan-3-yl hydrogen sulfate
CID 88755449
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
1-(dimethylamino)tetradecan-2-yl hydrogen sulfate
CID 88639547
2-oxononadecan-10-yl hydrogen sulfate
CID 158336090
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
octadecan-9-yl sulfo sulfate
CID 154422856
decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate
CID 162150840
CID 71439638
CID 71439638
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613

Frequently Asked Questions

What is the IUPAC name of dimethyl(2-sulfooxydodecyl)sulfanium?
The IUPAC name of dimethyl(2-sulfooxydodecyl)sulfanium (CID 134927998) is dimethyl(2-sulfooxydodecyl)sulfanium.
What is the SMILES notation for dimethyl(2-sulfooxydodecyl)sulfanium?
The canonical SMILES for dimethyl(2-sulfooxydodecyl)sulfanium is CCCCCCCCCCC(C[S+](C)C)OS(=O)(=O)O.
What is the InChIKey of dimethyl(2-sulfooxydodecyl)sulfanium?
The InChIKey is QGVYHJUSOQEGOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H30O4S2/c1-4-5-6-7-8-9-10-11-12-14(13-19(2)3)18-20(15,16)17/h14H,4-13H2,1-3H3/p+1.
What are the key properties of dimethyl(2-sulfooxydodecyl)sulfanium?
dimethyl(2-sulfooxydodecyl)sulfanium has a molecular weight of 327.53 g/mol, XLogP of 3.58, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(2-sulfooxydodecyl)sulfanium is sourced from PubChem (CID 134927998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).