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

C12H21NO6S2 — CID 82763532

IUPAC2-[(1,1-dioxothian-4-yl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H21NO6S2/c1-12(11(14)15)6-2-3-10(12)13-21(18,19)9-4-7-20(16,17)8-5-9/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyIIZSRPQYQUXKRM-UHFFFAOYSA-N
MW339.44 g/mol
LogP0.13
Rot. Bonds4

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

2-[(1,1-dioxothian-4-yl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82763532) has the molecular formula C12H21NO6S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid
PubChem CID82763532
Molecular FormulaC12H21NO6S2
Molecular Weight339.44 g/mol
Exact Mass339.08
IUPAC Name2-[(1,1-dioxothian-4-yl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H21NO6S2/c1-12(11(14)15)6-2-3-10(12)13-21(18,19)9-4-7-20(16,17)8-5-9/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyIIZSRPQYQUXKRM-UHFFFAOYSA-N
XLogP0.13
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.13
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]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid (CID 82763532) is 2-[(1,1-dioxothian-4-yl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NS(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is IIZSRPQYQUXKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S2/c1-12(11(14)15)6-2-3-10(12)13-21(18,19)9-4-7-20(16,17)8-5-9/h9-10,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid?
2-[(1,1-dioxothian-4-yl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 0.13, 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]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82763532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).