5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid

C11H15NO6S3 — CID 62084936

IUPAC5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(NS(=O)(=O)C2CCS(=O)(=O)CC2)sc1C(=O)O
InChIInChI=1S/C11H15NO6S3/c1-7-6-9(19-10(7)11(13)14)12-21(17,18)8-2-4-20(15,16)5-3-8/h6,8,12H,2-5H2,1H3,(H,13,14)
InChIKeyRTICGMIRUJDABY-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.07
Rot. Bonds4

About 5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid

5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid (PubChem CID 62084936) has the molecular formula C11H15NO6S3 and a molecular weight of 353.44 g/mol. Its IUPAC name is 5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid
PubChem CID62084936
Molecular FormulaC11H15NO6S3
Molecular Weight353.44 g/mol
Exact Mass353.01
IUPAC Name5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(NS(=O)(=O)C2CCS(=O)(=O)CC2)sc1C(=O)O
InChIInChI=1S/C11H15NO6S3/c1-7-6-9(19-10(7)11(13)14)12-21(17,18)8-2-4-20(15,16)5-3-8/h6,8,12H,2-5H2,1H3,(H,13,14)
InChIKeyRTICGMIRUJDABY-UHFFFAOYSA-N
XLogP1.07
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid (CID 62084936) is 5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid is Cc1cc(NS(=O)(=O)C2CCS(=O)(=O)CC2)sc1C(=O)O.
What is the InChIKey of 5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid?
The InChIKey is RTICGMIRUJDABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S3/c1-7-6-9(19-10(7)11(13)14)12-21(17,18)8-2-4-20(15,16)5-3-8/h6,8,12H,2-5H2,1H3,(H,13,14).
What are the key properties of 5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid?
5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 62084936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).