1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

C12H16F2O3S — CID 175133144

IUPAC1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CC(C)C(C2CC(F)(F)C2)(S(=O)(=O)O)C=C1
InChIInChI=1S/C12H16F2O3S/c1-8-3-4-12(9(2)5-8,18(15,16)17)10-6-11(13,14)7-10/h3-5,9-10H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyQQQABQLXQJTZRR-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.81
Rot. Bonds2

About 1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 175133144) has the molecular formula C12H16F2O3S and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID175133144
Molecular FormulaC12H16F2O3S
Molecular Weight278.32 g/mol
Exact Mass278.08
IUPAC Name1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CC(C)C(C2CC(F)(F)C2)(S(=O)(=O)O)C=C1
InChIInChI=1S/C12H16F2O3S/c1-8-3-4-12(9(2)5-8,18(15,16)17)10-6-11(13,14)7-10/h3-5,9-10H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyQQQABQLXQJTZRR-UHFFFAOYSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (CID 175133144) is 1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is CC1=CC(C)C(C2CC(F)(F)C2)(S(=O)(=O)O)C=C1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is QQQABQLXQJTZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O3S/c1-8-3-4-12(9(2)5-8,18(15,16)17)10-6-11(13,14)7-10/h3-5,9-10H,6-7H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 278.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 175133144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).