6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid

C11H16F2O3S — CID 138691696

IUPAC6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CC(C(C)F)(C(C)F)C(S(=O)(=O)O)C=C1
InChIInChI=1S/C11H16F2O3S/c1-7-4-5-10(17(14,15)16)11(6-7,8(2)12)9(3)13/h4-6,8-10H,1-3H3,(H,14,15,16)
InChIKeyMMMDYVGXVDNLIY-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.46
Rot. Bonds3

About 6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid

6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 138691696) has the molecular formula C11H16F2O3S and a molecular weight of 266.31 g/mol. Its IUPAC name is 6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID138691696
Molecular FormulaC11H16F2O3S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CC(C(C)F)(C(C)F)C(S(=O)(=O)O)C=C1
InChIInChI=1S/C11H16F2O3S/c1-7-4-5-10(17(14,15)16)11(6-7,8(2)12)9(3)13/h4-6,8-10H,1-3H3,(H,14,15,16)
InChIKeyMMMDYVGXVDNLIY-UHFFFAOYSA-N
XLogP2.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.46
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 6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 138691696) is 6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid is CC1=CC(C(C)F)(C(C)F)C(S(=O)(=O)O)C=C1.
What is the InChIKey of 6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is MMMDYVGXVDNLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3S/c1-7-4-5-10(17(14,15)16)11(6-7,8(2)12)9(3)13/h4-6,8-10H,1-3H3,(H,14,15,16).
What are the key properties of 6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 266.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 138691696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).