3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid

C20H23F3O7S — CID 159190492

IUPAC3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid
SMILESCc1cc(C)c(C)c(C(=O)OC2C=CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC2)c1
InChIInChI=1S/C20H23F3O7S/c1-11-8-12(2)13(3)16(9-11)19(25)29-15-6-4-14(5-7-15)18(24)30-17(20(21,22)23)10-31(26,27)28/h4,6,8-9,14-15,17H,5,7,10H2,1-3H3,(H,26,27,28)
InChIKeyJGSHECLIJHOBAT-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.47
Rot. Bonds6

About 3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 159190492) has the molecular formula C20H23F3O7S and a molecular weight of 464.46 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid
PubChem CID159190492
Molecular FormulaC20H23F3O7S
Molecular Weight464.46 g/mol
Exact Mass464.11
IUPAC Name3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid
SMILESCc1cc(C)c(C)c(C(=O)OC2C=CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC2)c1
InChIInChI=1S/C20H23F3O7S/c1-11-8-12(2)13(3)16(9-11)19(25)29-15-6-4-14(5-7-15)18(24)30-17(20(21,22)23)10-31(26,27)28/h4,6,8-9,14-15,17H,5,7,10H2,1-3H3,(H,26,27,28)
InChIKeyJGSHECLIJHOBAT-UHFFFAOYSA-N
XLogP3.47
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid (CID 159190492) is 3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid is Cc1cc(C)c(C)c(C(=O)OC2C=CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC2)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is JGSHECLIJHOBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O7S/c1-11-8-12(2)13(3)16(9-11)19(25)29-15-6-4-14(5-7-15)18(24)30-17(20(21,22)23)10-31(26,27)28/h4,6,8-9,14-15,17H,5,7,10H2,1-3H3,(H,26,27,28).
What are the key properties of 3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 464.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 159190492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).