2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid

C11H12O4S2 — CID 4962823

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12O4S2/c12-11(13)9-3-1-2-4-10(9)16-8-5-6-17(14,15)7-8/h1-4,8H,5-7H2,(H,12,13)
InChIKeyGBBIRAOCEAKLDP-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.66
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid

2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid (PubChem CID 4962823) has the molecular formula C11H12O4S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid
PubChem CID4962823
Molecular FormulaC11H12O4S2
Molecular Weight272.35 g/mol
Exact Mass272.02
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12O4S2/c12-11(13)9-3-1-2-4-10(9)16-8-5-6-17(14,15)7-8/h1-4,8H,5-7H2,(H,12,13)
InChIKeyGBBIRAOCEAKLDP-UHFFFAOYSA-N
XLogP1.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid (CID 4962823) is 2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid is O=C(O)c1ccccc1SC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid?
The InChIKey is GBBIRAOCEAKLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S2/c12-11(13)9-3-1-2-4-10(9)16-8-5-6-17(14,15)7-8/h1-4,8H,5-7H2,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid?
2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid has a molecular weight of 272.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 4962823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).