2-(1,1-dioxothiolan-3-yl)sulfonylaniline

C10H13NO4S2 — CID 61367424

IUPAC2-(1,1-dioxothiolan-3-yl)sulfonylaniline
SMILESNc1ccccc1S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO4S2/c11-9-3-1-2-4-10(9)17(14,15)8-5-6-16(12,13)7-8/h1-4,8H,5-7,11H2
InChIKeyYTPFVUNHFWYXSY-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.23
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)sulfonylaniline

2-(1,1-dioxothiolan-3-yl)sulfonylaniline (PubChem CID 61367424) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfonylaniline.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfonylaniline
PubChem CID61367424
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfonylaniline
SMILESNc1ccccc1S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO4S2/c11-9-3-1-2-4-10(9)17(14,15)8-5-6-16(12,13)7-8/h1-4,8H,5-7,11H2
InChIKeyYTPFVUNHFWYXSY-UHFFFAOYSA-N
XLogP0.23
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfonylaniline?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfonylaniline (CID 61367424) is 2-(1,1-dioxothiolan-3-yl)sulfonylaniline.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfonylaniline?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfonylaniline is Nc1ccccc1S(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfonylaniline?
The InChIKey is YTPFVUNHFWYXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c11-9-3-1-2-4-10(9)17(14,15)8-5-6-16(12,13)7-8/h1-4,8H,5-7,11H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfonylaniline?
2-(1,1-dioxothiolan-3-yl)sulfonylaniline has a molecular weight of 275.35 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfonylaniline is sourced from PubChem (CID 61367424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).