(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid

C10H12F2O3S — CID 144521129

IUPAC(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid
SMILESCC1=CC=C(C)C(C(F)(F)S(=O)(=O)O)C=C1
InChIInChI=1S/C10H12F2O3S/c1-7-3-5-8(2)9(6-4-7)10(11,12)16(13,14)15/h3-6,9H,1-2H3,(H,13,14,15)
InChIKeyXKNYSPVWFKGODV-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.55
Rot. Bonds2

About (2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid

(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid (PubChem CID 144521129) has the molecular formula C10H12F2O3S and a molecular weight of 250.27 g/mol. Its IUPAC name is (2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid.

Molecular Properties

Compound Name(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid
PubChem CID144521129
Molecular FormulaC10H12F2O3S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid
SMILESCC1=CC=C(C)C(C(F)(F)S(=O)(=O)O)C=C1
InChIInChI=1S/C10H12F2O3S/c1-7-3-5-8(2)9(6-4-7)10(11,12)16(13,14)15/h3-6,9H,1-2H3,(H,13,14,15)
InChIKeyXKNYSPVWFKGODV-UHFFFAOYSA-N
XLogP2.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.55
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

(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate
CID 58734652
5-(Fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonic acid
CID 72405818
3,5-Bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89277580
(3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid
CID 89277718
(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)cyclohepta-1,4,6-triene-1-sulfonic acid
CID 89346093
5-Methyl-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 89965459
5-Ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid
CID 123341404
4-Ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
CID 123572396
5-Methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 123654950
4-Ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
CID 123926765

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid?
The IUPAC name of (2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid (CID 144521129) is (2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid.
What is the SMILES notation for (2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid?
The canonical SMILES for (2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid is CC1=CC=C(C)C(C(F)(F)S(=O)(=O)O)C=C1.
What is the InChIKey of (2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid?
The InChIKey is XKNYSPVWFKGODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3S/c1-7-3-5-8(2)9(6-4-7)10(11,12)16(13,14)15/h3-6,9H,1-2H3,(H,13,14,15).
What are the key properties of (2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid?
(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid has a molecular weight of 250.27 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid is sourced from PubChem (CID 144521129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).