2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid

C12H20N2O6S — CID 18416766

IUPAC2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid
SMILESCCCCCCC(C(=O)O)S(=O)(=O)CC1NC(=O)NC1=O
InChIInChI=1S/C12H20N2O6S/c1-2-3-4-5-6-9(11(16)17)21(19,20)7-8-10(15)14-12(18)13-8/h8-9H,2-7H2,1H3,(H,16,17)(H2,13,14,15,18)
InChIKeyDJPAEHAHAFYGBH-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.03
Rot. Bonds9

About 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid

2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid (PubChem CID 18416766) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid.

Molecular Properties

Compound Name2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid
PubChem CID18416766
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid
SMILESCCCCCCC(C(=O)O)S(=O)(=O)CC1NC(=O)NC1=O
InChIInChI=1S/C12H20N2O6S/c1-2-3-4-5-6-9(11(16)17)21(19,20)7-8-10(15)14-12(18)13-8/h8-9H,2-7H2,1H3,(H,16,17)(H2,13,14,15,18)
InChIKeyDJPAEHAHAFYGBH-UHFFFAOYSA-N
XLogP0.03
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid?
The IUPAC name of 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid (CID 18416766) is 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid.
What is the SMILES notation for 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid?
The canonical SMILES for 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid is CCCCCCC(C(=O)O)S(=O)(=O)CC1NC(=O)NC1=O.
What is the InChIKey of 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid?
The InChIKey is DJPAEHAHAFYGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S/c1-2-3-4-5-6-9(11(16)17)21(19,20)7-8-10(15)14-12(18)13-8/h8-9H,2-7H2,1H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid?
2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid has a molecular weight of 320.37 g/mol, XLogP of 0.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfonyl]octanoic acid is sourced from PubChem (CID 18416766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).