2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid

C9H10O7S — CID 159269897

IUPAC2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid
SMILESO=C(O)C(O)=Cc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C9H8O3.H2O4S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5(2,3)4/h1-6,10H,(H,11,12);(H2,1,2,3,4)
InChIKeyKXOOUOKPRKLRHB-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.02
Rot. Bonds2

About 2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid

2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid (PubChem CID 159269897) has the molecular formula C9H10O7S and a molecular weight of 262.24 g/mol. Its IUPAC name is 2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid.

Molecular Properties

Compound Name2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid
PubChem CID159269897
Molecular FormulaC9H10O7S
Molecular Weight262.24 g/mol
Exact Mass262.01
IUPAC Name2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid
SMILESO=C(O)C(O)=Cc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C9H8O3.H2O4S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5(2,3)4/h1-6,10H,(H,11,12);(H2,1,2,3,4)
InChIKeyKXOOUOKPRKLRHB-UHFFFAOYSA-N
XLogP1.02
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-phenylprop-2-enoic acid;methane
CID 66953163
germane;2-hydroxy-3-phenylprop-2-enoic acid
CID 174439173
stilbene;sulfuric acid
CID 67612140
CID 172794141
CID 172794141
1,5-diphenylpenta-1,4-diene-2,4-disulfonic acid
CID 123152820
(Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoic acid
CID 10565275
2,4-diamino-1,5-diphenylpenta-1,4-dien-3-one
CID 66616036
(Z)-3-phenyl-2-sulfanylprop-2-enoic acid
CID 5396334
3-oxo-1-phenylprop-1-ene-2-sulfonic acid
CID 87126626
CID 175911579
CID 175911579
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid
CID 54085453

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid?
The IUPAC name of 2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid (CID 159269897) is 2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid.
What is the SMILES notation for 2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid?
The canonical SMILES for 2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid is O=C(O)C(O)=Cc1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid?
The InChIKey is KXOOUOKPRKLRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.H2O4S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5(2,3)4/h1-6,10H,(H,11,12);(H2,1,2,3,4).
What are the key properties of 2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid?
2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid has a molecular weight of 262.24 g/mol, XLogP of 1.02, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid is sourced from PubChem (CID 159269897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).