carboxy 2-phenylethenesulfonate

C9H8O5S — CID 174718044

IUPACcarboxy 2-phenylethenesulfonate
SMILESO=C(O)OS(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C9H8O5S/c10-9(11)14-15(12,13)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)
InChIKeyQEAAYDVDAIRVPM-UHFFFAOYSA-N
MW228.23 g/mol
LogP1.68
Rot. Bonds3

About carboxy 2-phenylethenesulfonate

carboxy 2-phenylethenesulfonate (PubChem CID 174718044) has the molecular formula C9H8O5S and a molecular weight of 228.23 g/mol. Its IUPAC name is carboxy 2-phenylethenesulfonate.

Molecular Properties

Compound Namecarboxy 2-phenylethenesulfonate
PubChem CID174718044
Molecular FormulaC9H8O5S
Molecular Weight228.23 g/mol
Exact Mass228.01
IUPAC Namecarboxy 2-phenylethenesulfonate
SMILESO=C(O)OS(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C9H8O5S/c10-9(11)14-15(12,13)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)
InChIKeyQEAAYDVDAIRVPM-UHFFFAOYSA-N
XLogP1.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate
CID 57257063
lanthanum;phosphanyl 2-phenylethenesulfonate
CID 175140449
ethenyl 2-phenylethenesulfonate;styrene
CID 174440573
2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 174554152
CID 161089433
CID 161089433
CID 159387083
CID 159387083
hydride;2-phenylethenesulfonic acid;rubidium(1+)
CID 173085855
stilbene;sulfuric acid
CID 67612140
disodium;ethenylsulfonyl 2-phenylethenesulfonate;hydride
CID 175553273
(4-phenoxyphenyl) 2-phenylethenesulfonate
CID 4208606
(E)-N-methyl-2-phenylethenesulfonamide
CID 2427246
[(E)-2-(trifluoromethylsulfonyl)ethenyl]benzene
CID 10988246

Frequently Asked Questions

What is the IUPAC name of carboxy 2-phenylethenesulfonate?
The IUPAC name of carboxy 2-phenylethenesulfonate (CID 174718044) is carboxy 2-phenylethenesulfonate.
What is the SMILES notation for carboxy 2-phenylethenesulfonate?
The canonical SMILES for carboxy 2-phenylethenesulfonate is O=C(O)OS(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of carboxy 2-phenylethenesulfonate?
The InChIKey is QEAAYDVDAIRVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5S/c10-9(11)14-15(12,13)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11).
What are the key properties of carboxy 2-phenylethenesulfonate?
carboxy 2-phenylethenesulfonate has a molecular weight of 228.23 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 2-phenylethenesulfonate is sourced from PubChem (CID 174718044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).