1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride

C10H15FN2O4S — CID 165461312

IUPAC1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride
SMILESCCCCCCn1cc(S(=O)(=O)F)c(=O)[nH]c1=O
InChIInChI=1S/C10H15FN2O4S/c1-2-3-4-5-6-13-7-8(18(11,16)17)9(14)12-10(13)15/h7H,2-6H2,1H3,(H,12,14,15)
InChIKeyHPVZAPOVSPTYIM-UHFFFAOYSA-N
MW278.30 g/mol
LogP0.78
Rot. Bonds6

About 1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride

1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride (PubChem CID 165461312) has the molecular formula C10H15FN2O4S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride.

Molecular Properties

Compound Name1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride
PubChem CID165461312
Molecular FormulaC10H15FN2O4S
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride
SMILESCCCCCCn1cc(S(=O)(=O)F)c(=O)[nH]c1=O
InChIInChI=1S/C10H15FN2O4S/c1-2-3-4-5-6-13-7-8(18(11,16)17)9(14)12-10(13)15/h7H,2-6H2,1H3,(H,12,14,15)
InChIKeyHPVZAPOVSPTYIM-UHFFFAOYSA-N
XLogP0.78
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride?
The IUPAC name of 1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride (CID 165461312) is 1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride.
What is the SMILES notation for 1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride?
The canonical SMILES for 1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride is CCCCCCn1cc(S(=O)(=O)F)c(=O)[nH]c1=O.
What is the InChIKey of 1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride?
The InChIKey is HPVZAPOVSPTYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O4S/c1-2-3-4-5-6-13-7-8(18(11,16)17)9(14)12-10(13)15/h7H,2-6H2,1H3,(H,12,14,15).
What are the key properties of 1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride?
1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride has a molecular weight of 278.30 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2,4-dioxopyrimidine-5-sulfonyl fluoride is sourced from PubChem (CID 165461312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).