4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid

C15H23F3O6S — CID 90071111

IUPAC4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid
SMILESCC(C)(OC(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C1C[C@@H]2CCC1C2
InChIInChI=1S/C15H23F3O6S/c1-14(2,11-8-9-3-4-10(11)7-9)24-13(19)23-6-5-12(16)15(17,18)25(20,21)22/h9-12H,3-8H2,1-2H3,(H,20,21,22)/t9-,10?,11?,12?/m1/s1
InChIKeyZJEOLHIKSBJVCY-QBWABLMJSA-N
MW388.40 g/mol
LogP3.56
Rot. Bonds7

About 4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid

4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 90071111) has the molecular formula C15H23F3O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is 4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid
PubChem CID90071111
Molecular FormulaC15H23F3O6S
Molecular Weight388.40 g/mol
Exact Mass388.12
IUPAC Name4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid
SMILESCC(C)(OC(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C1C[C@@H]2CCC1C2
InChIInChI=1S/C15H23F3O6S/c1-14(2,11-8-9-3-4-10(11)7-9)24-13(19)23-6-5-12(16)15(17,18)25(20,21)22/h9-12H,3-8H2,1-2H3,(H,20,21,22)/t9-,10?,11?,12?/m1/s1
InChIKeyZJEOLHIKSBJVCY-QBWABLMJSA-N
XLogP3.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid?
The IUPAC name of 4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid (CID 90071111) is 4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid is CC(C)(OC(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C1C[C@@H]2CCC1C2.
What is the InChIKey of 4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid?
The InChIKey is ZJEOLHIKSBJVCY-QBWABLMJSA-N. The full InChI is InChI=1S/C15H23F3O6S/c1-14(2,11-8-9-3-4-10(11)7-9)24-13(19)23-6-5-12(16)15(17,18)25(20,21)22/h9-12H,3-8H2,1-2H3,(H,20,21,22)/t9-,10?,11?,12?/m1/s1.
What are the key properties of 4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid?
4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 388.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 90071111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).