3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid

C15H24F2O3S — CID 88917148

IUPAC3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESCC(C)C1=C(S(=O)(=O)O)C(C(C)C)C(F)C(C(C)C)=C1F
InChIInChI=1S/C15H24F2O3S/c1-7(2)10-13(16)11(8(3)4)15(21(18,19)20)12(9(5)6)14(10)17/h7-9,11,13H,1-6H3,(H,18,19,20)
InChIKeyBKOLEWQIOAPTGP-UHFFFAOYSA-N
MW322.42 g/mol
LogP4.29
Rot. Bonds4

About 3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid

3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 88917148) has the molecular formula C15H24F2O3S and a molecular weight of 322.42 g/mol. Its IUPAC name is 3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID88917148
Molecular FormulaC15H24F2O3S
Molecular Weight322.42 g/mol
Exact Mass322.14
IUPAC Name3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESCC(C)C1=C(S(=O)(=O)O)C(C(C)C)C(F)C(C(C)C)=C1F
InChIInChI=1S/C15H24F2O3S/c1-7(2)10-13(16)11(8(3)4)15(21(18,19)20)12(9(5)6)14(10)17/h7-9,11,13H,1-6H3,(H,18,19,20)
InChIKeyBKOLEWQIOAPTGP-UHFFFAOYSA-N
XLogP4.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 54.29
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 3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid (CID 88917148) is 3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid is CC(C)C1=C(S(=O)(=O)O)C(C(C)C)C(F)C(C(C)C)=C1F.
What is the InChIKey of 3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is BKOLEWQIOAPTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2O3S/c1-7(2)10-13(16)11(8(3)4)15(21(18,19)20)12(9(5)6)14(10)17/h7-9,11,13H,1-6H3,(H,18,19,20).
What are the key properties of 3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 322.42 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 88917148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).