[4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate

C10H10O4S — CID 139843518

IUPAC[4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate
SMILESC=C(C=O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H10O4S/c1-8(7-11)9-3-5-10(6-4-9)14-15(2,12)13/h3-7H,1H2,2H3
InChIKeyKWZVSCOMIFEBEG-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.24
Rot. Bonds4

About [4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate

[4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate (PubChem CID 139843518) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is [4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate
PubChem CID139843518
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name[4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate
SMILESC=C(C=O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H10O4S/c1-8(7-11)9-3-5-10(6-4-9)14-15(2,12)13/h3-7H,1H2,2H3
InChIKeyKWZVSCOMIFEBEG-UHFFFAOYSA-N
XLogP1.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
methyl 7-methylsulfonyloxynaphthalene-2-carboxylate
CID 59983219
[4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate
CID 89199508
[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
CID 22336580
[4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate
CID 117332636
[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
CID 74381218
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate
CID 14205044
[4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate
CID 87367548
3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid
CID 23034431
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778

Frequently Asked Questions

What is the IUPAC name of [4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate?
The IUPAC name of [4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate (CID 139843518) is [4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate?
The canonical SMILES for [4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate is C=C(C=O)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate?
The InChIKey is KWZVSCOMIFEBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-8(7-11)9-3-5-10(6-4-9)14-15(2,12)13/h3-7H,1H2,2H3.
What are the key properties of [4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate?
[4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate has a molecular weight of 226.25 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate is sourced from PubChem (CID 139843518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).