2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid

C12H15NO6S2 — CID 62084938

IUPAC2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H15NO6S2/c14-12(15)10-3-1-2-4-11(10)13-21(18,19)9-5-7-20(16,17)8-6-9/h1-4,9,13H,5-8H2,(H,14,15)
InChIKeyYXKRYBMGHVBOLY-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.70
Rot. Bonds4

About 2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid

2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid (PubChem CID 62084938) has the molecular formula C12H15NO6S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid
PubChem CID62084938
Molecular FormulaC12H15NO6S2
Molecular Weight333.39 g/mol
Exact Mass333.03
IUPAC Name2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H15NO6S2/c14-12(15)10-3-1-2-4-11(10)13-21(18,19)9-5-7-20(16,17)8-6-9/h1-4,9,13H,5-8H2,(H,14,15)
InChIKeyYXKRYBMGHVBOLY-UHFFFAOYSA-N
XLogP0.70
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid (CID 62084938) is 2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid?
The InChIKey is YXKRYBMGHVBOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S2/c14-12(15)10-3-1-2-4-11(10)13-21(18,19)9-5-7-20(16,17)8-6-9/h1-4,9,13H,5-8H2,(H,14,15).
What are the key properties of 2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid?
2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 62084938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).