[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid

C16H14O5S — CID 87534128

IUPAC[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid
SMILESO=C(/C=C/c1ccc(O)cc1)c1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C16H14O5S/c17-15-8-3-12(4-9-15)5-10-16(18)14-6-1-13(2-7-14)11-22(19,20)21/h1-10,17H,11H2,(H,19,20,21)/b10-5+
InChIKeyCMQONHARMHWAMH-BJMVGYQFSA-N
MW318.35 g/mol
LogP2.68
Rot. Bonds5

About [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid

[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid (PubChem CID 87534128) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid
PubChem CID87534128
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid
SMILESO=C(/C=C/c1ccc(O)cc1)c1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C16H14O5S/c17-15-8-3-12(4-9-15)5-10-16(18)14-6-1-13(2-7-14)11-22(19,20)21/h1-10,17H,11H2,(H,19,20,21)/b10-5+
InChIKeyCMQONHARMHWAMH-BJMVGYQFSA-N
XLogP2.68
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.68
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

(E)-1-[4-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89136954
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
CID 74381218
N-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 68660252
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
1-[4-(diethylamino)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 86039133
3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
CID 126959177
1-(4-hydroxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
CID 2840008
(E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 21040458
1,3-diphenylprop-2-en-1-one;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 174616800
(E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one
CID 46486412
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid?
The IUPAC name of [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid (CID 87534128) is [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid.
What is the SMILES notation for [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid?
The canonical SMILES for [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid is O=C(/C=C/c1ccc(O)cc1)c1ccc(CS(=O)(=O)O)cc1.
What is the InChIKey of [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid?
The InChIKey is CMQONHARMHWAMH-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H14O5S/c17-15-8-3-12(4-9-15)5-10-16(18)14-6-1-13(2-7-14)11-22(19,20)21/h1-10,17H,11H2,(H,19,20,21)/b10-5+.
What are the key properties of [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid?
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid has a molecular weight of 318.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 87534128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).