1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid

C10H12O6S — CID 54425861

IUPAC1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid
SMILESC=CC(O)(c1ccccc1)C(O)(O)S(=O)(=O)O
InChIInChI=1S/C10H12O6S/c1-2-9(11,8-6-4-3-5-7-8)10(12,13)17(14,15)16/h2-7,11-13H,1H2,(H,14,15,16)
InChIKeyWEAJKLIAQXASSQ-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.41
Rot. Bonds4

About 1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid

1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid (PubChem CID 54425861) has the molecular formula C10H12O6S and a molecular weight of 260.27 g/mol. Its IUPAC name is 1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid
PubChem CID54425861
Molecular FormulaC10H12O6S
Molecular Weight260.27 g/mol
Exact Mass260.04
IUPAC Name1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid
SMILESC=CC(O)(c1ccccc1)C(O)(O)S(=O)(=O)O
InChIInChI=1S/C10H12O6S/c1-2-9(11,8-6-4-3-5-7-8)10(12,13)17(14,15)16/h2-7,11-13H,1H2,(H,14,15,16)
InChIKeyWEAJKLIAQXASSQ-UHFFFAOYSA-N
XLogP-0.41
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-phenylethane-1,1-disulfonic acid
CID 141098795
[ethenylsulfonyl(diphenyl)methyl]benzene
CID 18788028
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
(E)-1-(benzenesulfonyl)-1,1-difluoro-2,4-diphenylbut-3-en-2-ol
CID 102474223
2-(benzenesulfonyl)but-3-en-2-ylbenzene
CID 134900402
2-ethenyl-2-phenylbut-3-enamide
CID 121008159
1-(dimethylamino)-1-phenylethanesulfonic acid
CID 174528406
1-phenylbut-3-ene-1,1-diol
CID 134892936
hydrazine;sulfuric acid;trifluoromethylbenzene
CID 174887305
benzenesulfonic acid;ethenamine
CID 175283513
1,1-dichloroprop-2-enylbenzene
CID 23350286

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid?
The IUPAC name of 1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid (CID 54425861) is 1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid?
The canonical SMILES for 1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid is C=CC(O)(c1ccccc1)C(O)(O)S(=O)(=O)O.
What is the InChIKey of 1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid?
The InChIKey is WEAJKLIAQXASSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S/c1-2-9(11,8-6-4-3-5-7-8)10(12,13)17(14,15)16/h2-7,11-13H,1H2,(H,14,15,16).
What are the key properties of 1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid?
1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid has a molecular weight of 260.27 g/mol, XLogP of -0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid is sourced from PubChem (CID 54425861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).