3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate

C10H18O5S3 — CID 172748162

IUPAC3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate
SMILESC=C(C)C(=O)O[S+](CCCS(=O)(=O)[O-])CCSC
InChIInChI=1S/C10H18O5S3/c1-9(2)10(11)15-17(7-5-16-3)6-4-8-18(12,13)14/h1,4-8H2,2-3H3
InChIKeyJZUAQMSUWZRAKR-UHFFFAOYSA-N
MW314.45 g/mol
LogP0.94
Rot. Bonds9

About 3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate

3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate (PubChem CID 172748162) has the molecular formula C10H18O5S3 and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate
PubChem CID172748162
Molecular FormulaC10H18O5S3
Molecular Weight314.45 g/mol
Exact Mass314.03
IUPAC Name3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate
SMILESC=C(C)C(=O)O[S+](CCCS(=O)(=O)[O-])CCSC
InChIInChI=1S/C10H18O5S3/c1-9(2)10(11)15-17(7-5-16-3)6-4-8-18(12,13)14/h1,4-8H2,2-3H3
InChIKeyJZUAQMSUWZRAKR-UHFFFAOYSA-N
XLogP0.94
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 126739957
2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium
CID 87218095
sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate
CID 118002499
4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 160964800
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium
CID 161217318
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
CID 160767943
3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate
CID 101198873
bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate
CID 156858936
lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 122610801
5-methoxy-5-oxopentane-1-sulfonate
CID 161357442
3-[butyl-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]propane-1-sulfonate
CID 140867409

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate?
The IUPAC name of 3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate (CID 172748162) is 3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate.
What is the SMILES notation for 3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate?
The canonical SMILES for 3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate is C=C(C)C(=O)O[S+](CCCS(=O)(=O)[O-])CCSC.
What is the InChIKey of 3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate?
The InChIKey is JZUAQMSUWZRAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S3/c1-9(2)10(11)15-17(7-5-16-3)6-4-8-18(12,13)14/h1,4-8H2,2-3H3.
What are the key properties of 3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate?
3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate has a molecular weight of 314.45 g/mol, XLogP of 0.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate is sourced from PubChem (CID 172748162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).