2-dimethylsulfonio-2-phenylethanesulfonate

C10H14O3S2 — CID 3094625

IUPAC2-dimethylsulfonio-2-phenylethanesulfonate
SMILESC[S+](C)C(CS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C10H14O3S2/c1-14(2)10(8-15(11,12)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyJKOCCWWTBSDZGH-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.15
Rot. Bonds4

About 2-dimethylsulfonio-2-phenylethanesulfonate

2-dimethylsulfonio-2-phenylethanesulfonate (PubChem CID 3094625) has the molecular formula C10H14O3S2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-dimethylsulfonio-2-phenylethanesulfonate.

Molecular Properties

Compound Name2-dimethylsulfonio-2-phenylethanesulfonate
PubChem CID3094625
Molecular FormulaC10H14O3S2
Molecular Weight246.35 g/mol
Exact Mass246.04
IUPAC Name2-dimethylsulfonio-2-phenylethanesulfonate
SMILESC[S+](C)C(CS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C10H14O3S2/c1-14(2)10(8-15(11,12)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyJKOCCWWTBSDZGH-UHFFFAOYSA-N
XLogP1.15
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methylsulfonyl-1-phenylethyl)benzene
CID 23546848
6-phenyldodecane-1-sulfonate
CID 100958077
(ethylazaniumyl)-phenylmethanesulfonate
CID 171613057
dimethyl(phenyl)sulfanium;methanesulfonate
CID 158678678
dimethyl(phenyl)sulfanium;hydron;sulfate
CID 23149376
2,2-diphenylethanesulfonamide
CID 68954742
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366
disodium;toluene;sulfate
CID 18504497
2-phenylpropane-1-sulfonic acid
CID 18989058
(2S)-2-phenylpropane-1-sulfonyl chloride
CID 98112212
lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate
CID 59343960
butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)
CID 159975545

Frequently Asked Questions

What is the IUPAC name of 2-dimethylsulfonio-2-phenylethanesulfonate?
The IUPAC name of 2-dimethylsulfonio-2-phenylethanesulfonate (CID 3094625) is 2-dimethylsulfonio-2-phenylethanesulfonate.
What is the SMILES notation for 2-dimethylsulfonio-2-phenylethanesulfonate?
The canonical SMILES for 2-dimethylsulfonio-2-phenylethanesulfonate is C[S+](C)C(CS(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 2-dimethylsulfonio-2-phenylethanesulfonate?
The InChIKey is JKOCCWWTBSDZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c1-14(2)10(8-15(11,12)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3.
What are the key properties of 2-dimethylsulfonio-2-phenylethanesulfonate?
2-dimethylsulfonio-2-phenylethanesulfonate has a molecular weight of 246.35 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylsulfonio-2-phenylethanesulfonate is sourced from PubChem (CID 3094625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).