sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate

C6H9NaO4S2 — CID 118002499

IUPACsodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate
SMILESC=C(C)C(=O)SCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H10O4S2.Na/c1-5(2)6(7)11-3-4-12(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);/q;+1/p-1
InChIKeyLFGBEQMGGCCPSP-UHFFFAOYSA-M
MW232.26 g/mol
LogP-2.63
Rot. Bonds4

About sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate

sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate (PubChem CID 118002499) has the molecular formula C6H9NaO4S2 and a molecular weight of 232.26 g/mol. Its IUPAC name is sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate
PubChem CID118002499
Molecular FormulaC6H9NaO4S2
Molecular Weight232.26 g/mol
Exact Mass231.98
IUPAC Namesodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate
SMILESC=C(C)C(=O)SCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H10O4S2.Na/c1-5(2)6(7)11-3-4-12(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);/q;+1/p-1
InChIKeyLFGBEQMGGCCPSP-UHFFFAOYSA-M
XLogP-2.63
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-2.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 87484627
S-[2-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 15218572
S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 18991460
tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)
CID 140515309
2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid
CID 90306673
S-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2-methylprop-2-enethioate
CID 59511005
sodium 2-methylprop-2-ene-1-sulfonate
CID 23663624
3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346443
2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid
CID 175327355
S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate
CID 139977363
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
3-[2-methylprop-2-enoyloxy(2-methylsulfanylethyl)sulfonio]propane-1-sulfonate
CID 172748162

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate?
The IUPAC name of sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate (CID 118002499) is sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate.
What is the SMILES notation for sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate?
The canonical SMILES for sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate is C=C(C)C(=O)SCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate?
The InChIKey is LFGBEQMGGCCPSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4S2.Na/c1-5(2)6(7)11-3-4-12(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate?
sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate has a molecular weight of 232.26 g/mol, XLogP of -2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate is sourced from PubChem (CID 118002499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).