potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid

C9H8KO6S+ — CID 54608658

IUPACpotassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OS(=O)(=O)O)cc1.[K+]
InChIInChI=1S/C9H8O6S.K/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14;/h1-6H,(H,10,11)(H,12,13,14);/q;+1/b6-3+;
InChIKeyLAJNBQXWEBCITO-ZIKNSQGESA-N
MW283.32 g/mol
LogP-2.03
Rot. Bonds4

About potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid

potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid (PubChem CID 54608658) has the molecular formula C9H8KO6S+ and a molecular weight of 283.32 g/mol. Its IUPAC name is potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Namepotassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid
PubChem CID54608658
Molecular FormulaC9H8KO6S+
Molecular Weight283.32 g/mol
Exact Mass282.97
IUPAC Namepotassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OS(=O)(=O)O)cc1.[K+]
InChIInChI=1S/C9H8O6S.K/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14;/h1-6H,(H,10,11)(H,12,13,14);/q;+1/b6-3+;
InChIKeyLAJNBQXWEBCITO-ZIKNSQGESA-N
XLogP-2.03
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[4-(2-phenylethenyl)phenyl] hydrogen sulfate
CID 175093290
[4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate
CID 131834450
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(E)-3-[4-(4-iodophenoxy)phenyl]prop-2-enoic acid
CID 43327337
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
(E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
CID 71316749
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid
CID 169461062

Frequently Asked Questions

What is the IUPAC name of potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid?
The IUPAC name of potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid (CID 54608658) is potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid.
What is the SMILES notation for potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid?
The canonical SMILES for potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(OS(=O)(=O)O)cc1.[K+].
What is the InChIKey of potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid?
The InChIKey is LAJNBQXWEBCITO-ZIKNSQGESA-N. The full InChI is InChI=1S/C9H8O6S.K/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14;/h1-6H,(H,10,11)(H,12,13,14);/q;+1/b6-3+;.
What are the key properties of potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid?
potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid has a molecular weight of 283.32 g/mol, XLogP of -2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 54608658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).