4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid

C9H6F6O3S — CID 150662074

IUPAC4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
SMILESC=C1C=CC(S(=O)(=O)O)=C(C(F)(F)F)C1C(F)(F)F
InChIInChI=1S/C9H6F6O3S/c1-4-2-3-5(19(16,17)18)7(9(13,14)15)6(4)8(10,11)12/h2-3,6H,1H2,(H,16,17,18)
InChIKeyJEBXHBQVVBOUFF-UHFFFAOYSA-N
MW308.20 g/mol
LogP3.00
Rot. Bonds1

About 4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid

4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 150662074) has the molecular formula C9H6F6O3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
PubChem CID150662074
Molecular FormulaC9H6F6O3S
Molecular Weight308.20 g/mol
Exact Mass307.99
IUPAC Name4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
SMILESC=C1C=CC(S(=O)(=O)O)=C(C(F)(F)F)C1C(F)(F)F
InChIInChI=1S/C9H6F6O3S/c1-4-2-3-5(19(16,17)18)7(9(13,14)15)6(4)8(10,11)12/h2-3,6H,1H2,(H,16,17,18)
InChIKeyJEBXHBQVVBOUFF-UHFFFAOYSA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 53.00
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

3,5-Bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 88881889
3,5-Bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89277580
(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
5-(Trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 89774548
3-Cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid
CID 91496907
4-Ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
CID 123926765
1,2-Difluoro methyl sulfonyl benzene
CID 131739652
4-(Trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 134187119
1,3,5-Tris(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride
CID 140332314
(2,5-Dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid
CID 144521129
3,5-Bis(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonic acid
CID 149021107

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid (CID 150662074) is 4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid is C=C1C=CC(S(=O)(=O)O)=C(C(F)(F)F)C1C(F)(F)F.
What is the InChIKey of 4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is JEBXHBQVVBOUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O3S/c1-4-2-3-5(19(16,17)18)7(9(13,14)15)6(4)8(10,11)12/h2-3,6H,1H2,(H,16,17,18).
What are the key properties of 4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid?
4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 308.20 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 150662074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).