S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate

C16H15NO4S2 — CID 11638839

IUPACS-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO4S2/c1-12(18)22-11-16(19)13-7-9-14(10-8-13)17-23(20,21)15-5-3-2-4-6-15/h2-10,17H,11H2,1H3
InChIKeyZHOIVPABOMXWMR-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.95
Rot. Bonds6

About S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11638839) has the molecular formula C16H15NO4S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate
PubChem CID11638839
Molecular FormulaC16H15NO4S2
Molecular Weight349.43 g/mol
Exact Mass349.04
IUPAC NameS-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO4S2/c1-12(18)22-11-16(19)13-7-9-14(10-8-13)17-23(20,21)15-5-3-2-4-6-15/h2-10,17H,11H2,1H3
InChIKeyZHOIVPABOMXWMR-UHFFFAOYSA-N
XLogP2.95
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate (CID 11638839) is S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is ZHOIVPABOMXWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S2/c1-12(18)22-11-16(19)13-7-9-14(10-8-13)17-23(20,21)15-5-3-2-4-6-15/h2-10,17H,11H2,1H3.
What are the key properties of S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 349.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11638839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).