2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid

C8H15NO6S — CID 61457773

IUPAC2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCC1COCCO1
InChIInChI=1S/C8H15NO6S/c1-6(8(10)11)16(12,13)9-4-7-5-14-2-3-15-7/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyDJNNUQHPDKDONE-UHFFFAOYSA-N
MW253.28 g/mol
LogP-1.21
Rot. Bonds5

About 2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid

2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid (PubChem CID 61457773) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid
PubChem CID61457773
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCC1COCCO1
InChIInChI=1S/C8H15NO6S/c1-6(8(10)11)16(12,13)9-4-7-5-14-2-3-15-7/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyDJNNUQHPDKDONE-UHFFFAOYSA-N
XLogP-1.21
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid?
The IUPAC name of 2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid (CID 61457773) is 2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid is CC(C(=O)O)S(=O)(=O)NCC1COCCO1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid?
The InChIKey is DJNNUQHPDKDONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-6(8(10)11)16(12,13)9-4-7-5-14-2-3-15-7/h6-7,9H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid?
2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid has a molecular weight of 253.28 g/mol, XLogP of -1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid is sourced from PubChem (CID 61457773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).