ethyl 2-phenylethenesulfonate;toluene

C17H20O3S — CID 162188336

IUPACethyl 2-phenylethenesulfonate;toluene
SMILESCCOS(=O)(=O)C=Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C10H12O3S.C7H8/c1-2-13-14(11,12)9-8-10-6-4-3-5-7-10;1-7-5-3-2-4-6-7/h3-9H,2H2,1H3;2-6H,1H3
InChIKeyZPYNCJGACCHGSV-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.02
Rot. Bonds4

About ethyl 2-phenylethenesulfonate;toluene

ethyl 2-phenylethenesulfonate;toluene (PubChem CID 162188336) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is ethyl 2-phenylethenesulfonate;toluene.

Molecular Properties

Compound Nameethyl 2-phenylethenesulfonate;toluene
PubChem CID162188336
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Nameethyl 2-phenylethenesulfonate;toluene
SMILESCCOS(=O)(=O)C=Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C10H12O3S.C7H8/c1-2-13-14(11,12)9-8-10-6-4-3-5-7-10;1-7-5-3-2-4-6-7/h3-9H,2H2,1H3;2-6H,1H3
InChIKeyZPYNCJGACCHGSV-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;propyl 2-phenylethenesulfonate
CID 174467762
ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate
CID 91217290
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
ethyl (E)-2-[4-[(3R,4R)-1-benzyl-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethenesulfonate
CID 155535090
ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate
CID 162339894
lanthanum;phosphanyl 2-phenylethenesulfonate
CID 175140449
[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254
(E)-N-ethyl-N-(4-methylphenyl)-2-phenylethenesulfonamide
CID 13264624
carboxy 2-phenylethenesulfonate
CID 174718044
ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate
CID 10881983
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
(E)-N-ethyl-2-phenylethenesulfonamide
CID 43212835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylethenesulfonate;toluene?
The IUPAC name of ethyl 2-phenylethenesulfonate;toluene (CID 162188336) is ethyl 2-phenylethenesulfonate;toluene.
What is the SMILES notation for ethyl 2-phenylethenesulfonate;toluene?
The canonical SMILES for ethyl 2-phenylethenesulfonate;toluene is CCOS(=O)(=O)C=Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of ethyl 2-phenylethenesulfonate;toluene?
The InChIKey is ZPYNCJGACCHGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S.C7H8/c1-2-13-14(11,12)9-8-10-6-4-3-5-7-10;1-7-5-3-2-4-6-7/h3-9H,2H2,1H3;2-6H,1H3.
What are the key properties of ethyl 2-phenylethenesulfonate;toluene?
ethyl 2-phenylethenesulfonate;toluene has a molecular weight of 304.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylethenesulfonate;toluene is sourced from PubChem (CID 162188336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).