3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid

C9H8F6O3S — CID 162587126

IUPAC3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
SMILESCC1(C(F)(F)F)C=C(S(=O)(=O)O)C=C(C(F)(F)F)C1
InChIInChI=1S/C9H8F6O3S/c1-7(9(13,14)15)3-5(8(10,11)12)2-6(4-7)19(16,17)18/h2,4H,3H2,1H3,(H,16,17,18)
InChIKeyBBIUXGVSSNBXCB-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.22
Rot. Bonds1

About 3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid

3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 162587126) has the molecular formula C9H8F6O3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
PubChem CID162587126
Molecular FormulaC9H8F6O3S
Molecular Weight310.22 g/mol
Exact Mass310.01
IUPAC Name3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
SMILESCC1(C(F)(F)F)C=C(S(=O)(=O)O)C=C(C(F)(F)F)C1
InChIInChI=1S/C9H8F6O3S/c1-7(9(13,14)15)3-5(8(10,11)12)2-6(4-7)19(16,17)18/h2,4H,3H2,1H3,(H,16,17,18)
InChIKeyBBIUXGVSSNBXCB-UHFFFAOYSA-N
XLogP3.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.22
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-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid (CID 162587126) is 3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid is CC1(C(F)(F)F)C=C(S(=O)(=O)O)C=C(C(F)(F)F)C1.
What is the InChIKey of 3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is BBIUXGVSSNBXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O3S/c1-7(9(13,14)15)3-5(8(10,11)12)2-6(4-7)19(16,17)18/h2,4H,3H2,1H3,(H,16,17,18).
What are the key properties of 3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid?
3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 310.22 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 162587126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).