3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid

C21H25F3O7S — CID 159190494

IUPAC3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
SMILESCc1cc(C)c(C)c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C21H25F3O7S/c1-10-4-11(2)12(3)15(5-10)19(25)30-17-8-13-6-14(17)7-16(13)20(26)31-18(21(22,23)24)9-32(27,28)29/h4-5,13-14,16-18H,6-9H2,1-3H3,(H,27,28,29)
InChIKeyOQGDQBYDFJNXNV-UHFFFAOYSA-N
MW478.49 g/mol
LogP3.55
Rot. Bonds6

About 3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 159190494) has the molecular formula C21H25F3O7S and a molecular weight of 478.49 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
PubChem CID159190494
Molecular FormulaC21H25F3O7S
Molecular Weight478.49 g/mol
Exact Mass478.13
IUPAC Name3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
SMILESCc1cc(C)c(C)c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C21H25F3O7S/c1-10-4-11(2)12(3)15(5-10)19(25)30-17-8-13-6-14(17)7-16(13)20(26)31-18(21(22,23)24)9-32(27,28)29/h4-5,13-14,16-18H,6-9H2,1-3H3,(H,27,28,29)
InChIKeyOQGDQBYDFJNXNV-UHFFFAOYSA-N
XLogP3.55
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid (CID 159190494) is 3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid is Cc1cc(C)c(C)c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is OQGDQBYDFJNXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3O7S/c1-10-4-11(2)12(3)15(5-10)19(25)30-17-8-13-6-14(17)7-16(13)20(26)31-18(21(22,23)24)9-32(27,28)29/h4-5,13-14,16-18H,6-9H2,1-3H3,(H,27,28,29).
What are the key properties of 3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 478.49 g/mol, XLogP of 3.55, 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-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 159190494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).