3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid

C7H12FNO5S — CID 69205425

IUPAC3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid
SMILESCC1=CCC(N)(F)C=C1O.O=S(=O)(O)O
InChIInChI=1S/C7H10FNO.H2O4S/c1-5-2-3-7(8,9)4-6(5)10;1-5(2,3)4/h2,4,10H,3,9H2,1H3;(H2,1,2,3,4)
InChIKeyIJQGUUWKEGZOPP-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.75
Rot. Bonds

About 3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid

3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid (PubChem CID 69205425) has the molecular formula C7H12FNO5S and a molecular weight of 241.24 g/mol. Its IUPAC name is 3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid.

Molecular Properties

Compound Name3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid
PubChem CID69205425
Molecular FormulaC7H12FNO5S
Molecular Weight241.24 g/mol
Exact Mass241.04
IUPAC Name3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid
SMILESCC1=CCC(N)(F)C=C1O.O=S(=O)(O)O
InChIInChI=1S/C7H10FNO.H2O4S/c1-5-2-3-7(8,9)4-6(5)10;1-5(2,3)4/h2,4,10H,3,9H2,1H3;(H2,1,2,3,4)
InChIKeyIJQGUUWKEGZOPP-UHFFFAOYSA-N
XLogP0.75
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid?
The IUPAC name of 3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid (CID 69205425) is 3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid.
What is the SMILES notation for 3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid?
The canonical SMILES for 3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid is CC1=CCC(N)(F)C=C1O.O=S(=O)(O)O.
What is the InChIKey of 3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid?
The InChIKey is IJQGUUWKEGZOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNO.H2O4S/c1-5-2-3-7(8,9)4-6(5)10;1-5(2,3)4/h2,4,10H,3,9H2,1H3;(H2,1,2,3,4).
What are the key properties of 3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid?
3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid has a molecular weight of 241.24 g/mol, XLogP of 0.75, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-ol;sulfuric acid is sourced from PubChem (CID 69205425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).