[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate

C16H14O5S — CID 74381218

IUPAC[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(=O)C=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C16H14O5S/c1-22(19,20)21-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11,17H,1H3
InChIKeyVHXBXFHKLOPGCG-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.63
Rot. Bonds5

About [4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate

[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate (PubChem CID 74381218) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is [4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
PubChem CID74381218
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(=O)C=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C16H14O5S/c1-22(19,20)21-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11,17H,1H3
InChIKeyVHXBXFHKLOPGCG-UHFFFAOYSA-N
XLogP2.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl) methanesulfonate
CID 572998
N-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 68660252
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid
CID 87534128
3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54352790
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 4113859
(E)-1-[4-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89136954
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-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
1-[4-(diethylamino)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 86039133

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate?
The IUPAC name of [4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate (CID 74381218) is [4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C(=O)C=Cc2ccc(O)cc2)cc1.
What is the InChIKey of [4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate?
The InChIKey is VHXBXFHKLOPGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c1-22(19,20)21-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11,17H,1H3.
What are the key properties of [4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate?
[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate has a molecular weight of 318.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate is sourced from PubChem (CID 74381218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).