3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid

C7H8F2O3S — CID 151267481

IUPAC3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid
SMILESCC1C=CC(S(=O)(=O)O)=CC1(F)F
InChIInChI=1S/C7H8F2O3S/c1-5-2-3-6(13(10,11)12)4-7(5,8)9/h2-5H,1H3,(H,10,11,12)
InChIKeyNVQNVSYXXOZLGY-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.60
Rot. Bonds1

About 3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid

3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 151267481) has the molecular formula C7H8F2O3S and a molecular weight of 210.20 g/mol. Its IUPAC name is 3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid
PubChem CID151267481
Molecular FormulaC7H8F2O3S
Molecular Weight210.20 g/mol
Exact Mass210.02
IUPAC Name3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid
SMILESCC1C=CC(S(=O)(=O)O)=CC1(F)F
InChIInChI=1S/C7H8F2O3S/c1-5-2-3-6(13(10,11)12)4-7(5,8)9/h2-5H,1H3,(H,10,11,12)
InChIKeyNVQNVSYXXOZLGY-UHFFFAOYSA-N
XLogP1.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.60
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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Related Compounds

Xylene Sulfonic Acid
CID 71775949
1-Toluenesulfonic acid
CID 46835679
1-Methylsulfonyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70892344
5-(Fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonic acid
CID 72405818
3-(Trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
CID 87084600
1,4,5-Trifluoro-6-methylcyclohexa-2,4-diene-1-sulfonyl chloride
CID 88329436
2,4-Difluorocyclohexa-1,5-diene-1-sulfonic acid
CID 88992426
2,3,4-Trifluorocyclohexa-1,5-diene-1-sulfonic acid
CID 89038049
3,5-Bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89277580
3-(Trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89277585
(5R)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89325197
(5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89325285

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid (CID 151267481) is 3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid is CC1C=CC(S(=O)(=O)O)=CC1(F)F.
What is the InChIKey of 3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is NVQNVSYXXOZLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O3S/c1-5-2-3-6(13(10,11)12)4-7(5,8)9/h2-5H,1H3,(H,10,11,12).
What are the key properties of 3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid?
3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 210.20 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 151267481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).