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

C15H25FO3S — CID 58734799

IUPAC3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESCC(C)C1=C(F)C(C(C)C)=C(S(=O)(=O)O)C(C(C)C)C1
InChIInChI=1S/C15H25FO3S/c1-8(2)11-7-12(9(3)4)15(20(17,18)19)13(10(5)6)14(11)16/h8-10,12H,7H2,1-6H3,(H,17,18,19)
InChIKeyQENCQQHNGOWPRI-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.34
Rot. Bonds4

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

3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 58734799) has the molecular formula C15H25FO3S and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID58734799
Molecular FormulaC15H25FO3S
Molecular Weight304.43 g/mol
Exact Mass304.15
IUPAC Name3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESCC(C)C1=C(F)C(C(C)C)=C(S(=O)(=O)O)C(C(C)C)C1
InChIInChI=1S/C15H25FO3S/c1-8(2)11-7-12(9(3)4)15(20(17,18)19)13(10(5)6)14(11)16/h8-10,12H,7H2,1-6H3,(H,17,18,19)
InChIKeyQENCQQHNGOWPRI-UHFFFAOYSA-N
XLogP4.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.34
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-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid (CID 58734799) is 3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid is CC(C)C1=C(F)C(C(C)C)=C(S(=O)(=O)O)C(C(C)C)C1.
What is the InChIKey of 3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is QENCQQHNGOWPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FO3S/c1-8(2)11-7-12(9(3)4)15(20(17,18)19)13(10(5)6)14(11)16/h8-10,12H,7H2,1-6H3,(H,17,18,19).
What are the key properties of 3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 304.43 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 58734799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).