sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate

C14H17NaO6S — CID 86722558

IUPACsodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
SMILESC=C(C)C(=O)OCCO.O=S(=O)([O-])C=Cc1ccccc1.[Na+]
InChIInChI=1S/C8H8O3S.C6H10O3.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-5(2)6(8)9-4-3-7;/h1-7H,(H,9,10,11);7H,1,3-4H2,2H3;/q;;+1/p-1
InChIKeyWVNOXCLUDOCQBH-UHFFFAOYSA-M
MW336.34 g/mol
LogP-1.70
Rot. Bonds5

About sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate

sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate (PubChem CID 86722558) has the molecular formula C14H17NaO6S and a molecular weight of 336.34 g/mol. Its IUPAC name is sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate.

Molecular Properties

Compound Namesodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
PubChem CID86722558
Molecular FormulaC14H17NaO6S
Molecular Weight336.34 g/mol
Exact Mass336.06
IUPAC Namesodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
SMILESC=C(C)C(=O)OCCO.O=S(=O)([O-])C=Cc1ccccc1.[Na+]
InChIInChI=1S/C8H8O3S.C6H10O3.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-5(2)6(8)9-4-3-7;/h1-7H,(H,9,10,11);7H,1,3-4H2,2H3;/q;;+1/p-1
InChIKeyWVNOXCLUDOCQBH-UHFFFAOYSA-M
XLogP-1.70
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 173393289
2-hydroxyethyl 2-methylprop-2-enoate sulfate
CID 20566074
2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid
CID 57262237
sodium;ethenyl acetate;2-phenylethenesulfonate
CID 159801460
butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88665483
sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate
CID 173352414
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
2-methylprop-2-enamide;2-phenylethenesulfonic acid
CID 146593099
sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene
CID 159389985
tert-butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70370105
2-hydroxyethyl 2-methylprop-2-enoate;phenylmethoxymethylbenzene
CID 70268341
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-5-phenylpenta-2,4-dienoate
CID 174480451

Frequently Asked Questions

What is the IUPAC name of sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate?
The IUPAC name of sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate (CID 86722558) is sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate.
What is the SMILES notation for sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate?
The canonical SMILES for sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate is C=C(C)C(=O)OCCO.O=S(=O)([O-])C=Cc1ccccc1.[Na+].
What is the InChIKey of sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate?
The InChIKey is WVNOXCLUDOCQBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3S.C6H10O3.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-5(2)6(8)9-4-3-7;/h1-7H,(H,9,10,11);7H,1,3-4H2,2H3;/q;;+1/p-1.
What are the key properties of sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate?
sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate has a molecular weight of 336.34 g/mol, XLogP of -1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate is sourced from PubChem (CID 86722558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).