1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid

C11H17FO6S — CID 139293899

IUPAC1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCOC(=O)CC(F)(C(=O)C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C11H17FO6S/c1-18-9(13)7-11(12,19(15,16)17)10(14)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,15,16,17)
InChIKeyZOBOLDPVEQTSFE-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.25
Rot. Bonds5

About 1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid

1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid (PubChem CID 139293899) has the molecular formula C11H17FO6S and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid
PubChem CID139293899
Molecular FormulaC11H17FO6S
Molecular Weight296.32 g/mol
Exact Mass296.07
IUPAC Name1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCOC(=O)CC(F)(C(=O)C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C11H17FO6S/c1-18-9(13)7-11(12,19(15,16)17)10(14)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,15,16,17)
InChIKeyZOBOLDPVEQTSFE-UHFFFAOYSA-N
XLogP1.25
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid (CID 139293899) is 1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid is COC(=O)CC(F)(C(=O)C1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is ZOBOLDPVEQTSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO6S/c1-18-9(13)7-11(12,19(15,16)17)10(14)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,15,16,17).
What are the key properties of 1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid?
1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 296.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 139293899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).