2-(2-phenylethenylsulfonyl)prop-2-enoic acid

C11H10O4S — CID 151592955

IUPAC2-(2-phenylethenylsulfonyl)prop-2-enoic acid
SMILESC=C(C(=O)O)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C11H10O4S/c1-9(11(12)13)16(14,15)8-7-10-5-3-2-4-6-10/h2-8H,1H2,(H,12,13)
InChIKeyQIWHMVRYRZMEBW-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.67
Rot. Bonds4

About 2-(2-phenylethenylsulfonyl)prop-2-enoic acid

2-(2-phenylethenylsulfonyl)prop-2-enoic acid (PubChem CID 151592955) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-(2-phenylethenylsulfonyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-phenylethenylsulfonyl)prop-2-enoic acid
PubChem CID151592955
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Name2-(2-phenylethenylsulfonyl)prop-2-enoic acid
SMILESC=C(C(=O)O)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C11H10O4S/c1-9(11(12)13)16(14,15)8-7-10-5-3-2-4-6-10/h2-8H,1H2,(H,12,13)
InChIKeyQIWHMVRYRZMEBW-UHFFFAOYSA-N
XLogP1.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-phenylethenesulfonic acid;prop-2-enoic acid
CID 87308391
CID 161089433
CID 161089433
2-methylprop-2-enamide;2-phenylethenesulfonic acid
CID 146593099
[(E)-2-phenylethenyl]sulfonylurea
CID 22750927
CID 159387083
CID 159387083
hydride;2-phenylethenesulfonic acid;rubidium(1+)
CID 173085855
stilbene;sulfuric acid
CID 67612140
carboxy 2-phenylethenesulfonate
CID 174718044
[(E)-2-(trifluoromethylsulfonyl)ethenyl]benzene
CID 10988246
(E)-N-methyl-2-phenylethenesulfonamide
CID 2427246
azane;2-methylidene-4-phenylbut-3-enoic acid
CID 173161880
methyl N-[(E)-2-phenylethenyl]sulfonylcarbamate
CID 139258056

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethenylsulfonyl)prop-2-enoic acid?
The IUPAC name of 2-(2-phenylethenylsulfonyl)prop-2-enoic acid (CID 151592955) is 2-(2-phenylethenylsulfonyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2-phenylethenylsulfonyl)prop-2-enoic acid?
The canonical SMILES for 2-(2-phenylethenylsulfonyl)prop-2-enoic acid is C=C(C(=O)O)S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of 2-(2-phenylethenylsulfonyl)prop-2-enoic acid?
The InChIKey is QIWHMVRYRZMEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c1-9(11(12)13)16(14,15)8-7-10-5-3-2-4-6-10/h2-8H,1H2,(H,12,13).
What are the key properties of 2-(2-phenylethenylsulfonyl)prop-2-enoic acid?
2-(2-phenylethenylsulfonyl)prop-2-enoic acid has a molecular weight of 238.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethenylsulfonyl)prop-2-enoic acid is sourced from PubChem (CID 151592955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).