1-dodecyl-3-methylsulfonylurea

C14H30N2O3S — CID 87913843

IUPAC1-dodecyl-3-methylsulfonylurea
SMILESCCCCCCCCCCCCNC(=O)NS(C)(=O)=O
InChIInChI=1S/C14H30N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-15-14(17)16-20(2,18)19/h3-13H2,1-2H3,(H2,15,16,17)
InChIKeyFZMKCUPYQNUVAH-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.17
Rot. Bonds12

About 1-dodecyl-3-methylsulfonylurea

1-dodecyl-3-methylsulfonylurea (PubChem CID 87913843) has the molecular formula C14H30N2O3S and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-dodecyl-3-methylsulfonylurea.

Molecular Properties

Compound Name1-dodecyl-3-methylsulfonylurea
PubChem CID87913843
Molecular FormulaC14H30N2O3S
Molecular Weight306.47 g/mol
Exact Mass306.20
IUPAC Name1-dodecyl-3-methylsulfonylurea
SMILESCCCCCCCCCCCCNC(=O)NS(C)(=O)=O
InChIInChI=1S/C14H30N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-15-14(17)16-20(2,18)19/h3-13H2,1-2H3,(H2,15,16,17)
InChIKeyFZMKCUPYQNUVAH-UHFFFAOYSA-N
XLogP3.17
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-methylsulfonylurea?
The IUPAC name of 1-dodecyl-3-methylsulfonylurea (CID 87913843) is 1-dodecyl-3-methylsulfonylurea.
What is the SMILES notation for 1-dodecyl-3-methylsulfonylurea?
The canonical SMILES for 1-dodecyl-3-methylsulfonylurea is CCCCCCCCCCCCNC(=O)NS(C)(=O)=O.
What is the InChIKey of 1-dodecyl-3-methylsulfonylurea?
The InChIKey is FZMKCUPYQNUVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-15-14(17)16-20(2,18)19/h3-13H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-dodecyl-3-methylsulfonylurea?
1-dodecyl-3-methylsulfonylurea has a molecular weight of 306.47 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-methylsulfonylurea is sourced from PubChem (CID 87913843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).