1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide

C7H6N2O5S2 — CID 57407714

IUPAC1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C7H6N2O5S2/c8-15(11,12)4-1-2-5-6(3-4)16(13,14)9-7(5)10/h1-3H,(H,9,10)(H2,8,11,12)
InChIKeyCRSHTYPFKXPVRE-UHFFFAOYSA-N
MW262.27 g/mol
LogP-1.23
Rot. Bonds1

About 1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide

1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide (PubChem CID 57407714) has the molecular formula C7H6N2O5S2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide
PubChem CID57407714
Molecular FormulaC7H6N2O5S2
Molecular Weight262.27 g/mol
Exact Mass261.97
IUPAC Name1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C7H6N2O5S2/c8-15(11,12)4-1-2-5-6(3-4)16(13,14)9-7(5)10/h1-3H,(H,9,10)(H2,8,11,12)
InChIKeyCRSHTYPFKXPVRE-UHFFFAOYSA-N
XLogP-1.23
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide?
The IUPAC name of 1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide (CID 57407714) is 1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide.
What is the SMILES notation for 1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide?
The canonical SMILES for 1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide is NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)NC2=O.
What is the InChIKey of 1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide?
The InChIKey is CRSHTYPFKXPVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5S2/c8-15(11,12)4-1-2-5-6(3-4)16(13,14)9-7(5)10/h1-3H,(H,9,10)(H2,8,11,12).
What are the key properties of 1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide?
1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide has a molecular weight of 262.27 g/mol, XLogP of -1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-1,2-benzothiazole-6-sulfonamide is sourced from PubChem (CID 57407714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).