S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate

C18H18O4S2 — CID 154719607

IUPACS-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate
SMILESCCSC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O4S2/c1-3-23-18(19)13-8-15-6-9-16(10-7-15)22-24(20,21)17-11-4-14(2)5-12-17/h4-13H,3H2,1-2H3/b13-8+
InChIKeyGOTCVLONLFGWEP-MDWZMJQESA-N
MW362.47 g/mol
LogP4.06
Rot. Bonds6

About S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate

S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate (PubChem CID 154719607) has the molecular formula C18H18O4S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate.

Molecular Properties

Compound NameS-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate
PubChem CID154719607
Molecular FormulaC18H18O4S2
Molecular Weight362.47 g/mol
Exact Mass362.06
IUPAC NameS-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate
SMILESCCSC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O4S2/c1-3-23-18(19)13-8-15-6-9-16(10-7-15)22-24(20,21)17-11-4-14(2)5-12-17/h4-13H,3H2,1-2H3/b13-8+
InChIKeyGOTCVLONLFGWEP-MDWZMJQESA-N
XLogP4.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate?
The IUPAC name of S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate (CID 154719607) is S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate.
What is the SMILES notation for S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate?
The canonical SMILES for S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate is CCSC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate?
The InChIKey is GOTCVLONLFGWEP-MDWZMJQESA-N. The full InChI is InChI=1S/C18H18O4S2/c1-3-23-18(19)13-8-15-6-9-16(10-7-15)22-24(20,21)17-11-4-14(2)5-12-17/h4-13H,3H2,1-2H3/b13-8+.
What are the key properties of S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate?
S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate has a molecular weight of 362.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate is sourced from PubChem (CID 154719607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).