sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid

C9H10NaO4S+ — CID 54600779

IUPACsodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)C(O)/C=C/c1ccccc1.[Na+]
InChIInChI=1S/C9H10O4S.Na/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8;/h1-7,9-10H,(H,11,12,13);/q;+1/b7-6+;
InChIKeyHSCJSSZVOWPJTG-UHDJGPCESA-N
MW237.23 g/mol
LogP-2.09
Rot. Bonds3

About sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid

sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid (PubChem CID 54600779) has the molecular formula C9H10NaO4S+ and a molecular weight of 237.23 g/mol. Its IUPAC name is sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Namesodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid
PubChem CID54600779
Molecular FormulaC9H10NaO4S+
Molecular Weight237.23 g/mol
Exact Mass237.02
IUPAC Namesodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)C(O)/C=C/c1ccccc1.[Na+]
InChIInChI=1S/C9H10O4S.Na/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8;/h1-7,9-10H,(H,11,12,13);/q;+1/b7-6+;
InChIKeyHSCJSSZVOWPJTG-UHDJGPCESA-N
XLogP-2.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 5-2.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 67612140
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(Z,2R)-4-phenylbut-3-en-2-ol
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(1E,3R,5S,6E)-1,7-diphenylhepta-1,6-diene-3,5-diol
CID 122402908
(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol
CID 129409004
CID 161089433
CID 161089433
[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]phosphonic acid
CID 11106709
(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 54762908
(E)-2-hydroxy-N,N-dimethyl-4-phenylbut-3-ene-1-sulfonamide
CID 15212439
sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid
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CID 88778959

Frequently Asked Questions

What is the IUPAC name of sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid?
The IUPAC name of sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid (CID 54600779) is sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid.
What is the SMILES notation for sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid?
The canonical SMILES for sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid is O=S(=O)(O)C(O)/C=C/c1ccccc1.[Na+].
What is the InChIKey of sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid?
The InChIKey is HSCJSSZVOWPJTG-UHDJGPCESA-N. The full InChI is InChI=1S/C9H10O4S.Na/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8;/h1-7,9-10H,(H,11,12,13);/q;+1/b7-6+;.
What are the key properties of sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid?
sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid has a molecular weight of 237.23 g/mol, XLogP of -2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid is sourced from PubChem (CID 54600779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).