2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide

C12H19NO6S — CID 70601958

IUPAC2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide
SMILESC[N+](C)(C)CCO.O=C(O)c1ccccc1[O-].O=S=O
InChIInChI=1S/C7H6O3.C5H14NO.O2S/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;1-3-2/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;+1;/p-1
InChIKeySXTAAWSQCCTXKI-UHFFFAOYSA-M
MW305.35 g/mol
LogP-0.53
Rot. Bonds3

About 2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide

2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide (PubChem CID 70601958) has the molecular formula C12H19NO6S and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide.

Molecular Properties

Compound Name2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide
PubChem CID70601958
Molecular FormulaC12H19NO6S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide
SMILESC[N+](C)(C)CCO.O=C(O)c1ccccc1[O-].O=S=O
InChIInChI=1S/C7H6O3.C5H14NO.O2S/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;1-3-2/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;+1;/p-1
InChIKeySXTAAWSQCCTXKI-UHFFFAOYSA-M
XLogP-0.53
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
CID 140907134
magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate
CID 68944978
lithium;2-carboxyphenolate;hydride;2-hydroxyethyl(trimethyl)azanium
CID 173378230
lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite
CID 54724027
magnesium;2-hydroxyethyl(trimethyl)azanium;2-oxidobenzoate
CID 131698602
2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 174928429
2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
2-carboxyphenolate;trimethyl(prop-2-enyl)azanium
CID 70450706
2-carboxyphenolate;ethane;methane
CID 158005371
2-carboxyphenolate;gold(1+)
CID 54682314
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
potassium 2-carboxyphenolate
CID 23689489

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide?
The IUPAC name of 2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide (CID 70601958) is 2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide.
What is the SMILES notation for 2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide?
The canonical SMILES for 2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide is C[N+](C)(C)CCO.O=C(O)c1ccccc1[O-].O=S=O.
What is the InChIKey of 2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide?
The InChIKey is SXTAAWSQCCTXKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3.C5H14NO.O2S/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;1-3-2/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;+1;/p-1.
What are the key properties of 2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide?
2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide has a molecular weight of 305.35 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide is sourced from PubChem (CID 70601958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).