2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid

C12H7ClO4S — CID 39841091

IUPAC2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
SMILESO=C(O)CSC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H7ClO4S/c13-9-10(16)6-3-1-2-4-7(6)11(17)12(9)18-5-8(14)15/h1-4H,5H2,(H,14,15)
InChIKeyTYGPLSXFFOAKKS-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.33
Rot. Bonds3

About 2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid

2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid (PubChem CID 39841091) has the molecular formula C12H7ClO4S and a molecular weight of 282.70 g/mol. Its IUPAC name is 2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
PubChem CID39841091
Molecular FormulaC12H7ClO4S
Molecular Weight282.70 g/mol
Exact Mass281.98
IUPAC Name2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
SMILESO=C(O)CSC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H7ClO4S/c13-9-10(16)6-3-1-2-4-7(6)11(17)12(9)18-5-8(14)15/h1-4H,5H2,(H,14,15)
InChIKeyTYGPLSXFFOAKKS-UHFFFAOYSA-N
XLogP2.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid (CID 39841091) is 2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is O=C(O)CSC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid?
The InChIKey is TYGPLSXFFOAKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClO4S/c13-9-10(16)6-3-1-2-4-7(6)11(17)12(9)18-5-8(14)15/h1-4H,5H2,(H,14,15).
What are the key properties of 2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid?
2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid has a molecular weight of 282.70 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is sourced from PubChem (CID 39841091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).