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

C9H17NO6S2 — CID 62085479

IUPAC2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid
SMILESCC(C)(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C9H17NO6S2/c1-9(2,8(11)12)10-18(15,16)7-3-5-17(13,14)6-4-7/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyJLNZTJPQVXWHEJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP-0.65
Rot. Bonds4

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

2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 62085479) has the molecular formula C9H17NO6S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid
PubChem CID62085479
Molecular FormulaC9H17NO6S2
Molecular Weight299.37 g/mol
Exact Mass299.05
IUPAC Name2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid
SMILESCC(C)(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C9H17NO6S2/c1-9(2,8(11)12)10-18(15,16)7-3-5-17(13,14)6-4-7/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyJLNZTJPQVXWHEJ-UHFFFAOYSA-N
XLogP-0.65
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.65
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]-2-methylpropanoic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid (CID 62085479) is 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid is CC(C)(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is JLNZTJPQVXWHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S2/c1-9(2,8(11)12)10-18(15,16)7-3-5-17(13,14)6-4-7/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid?
2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 299.37 g/mol, XLogP of -0.65, 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]-2-methylpropanoic acid is sourced from PubChem (CID 62085479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).