3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid

C19H23F3O7S — CID 159248267

IUPAC3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESCc1ccc(COC(=O)C2CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H23F3O7S/c1-12-2-4-13(5-3-12)10-28-17(23)14-6-8-15(9-7-14)18(24)29-16(19(20,21)22)11-30(25,26)27/h2-5,14-16H,6-11H2,1H3,(H,25,26,27)
InChIKeyXKPGMVQYUWGCHA-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.21
Rot. Bonds7

About 3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid (PubChem CID 159248267) has the molecular formula C19H23F3O7S and a molecular weight of 452.45 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
PubChem CID159248267
Molecular FormulaC19H23F3O7S
Molecular Weight452.45 g/mol
Exact Mass452.11
IUPAC Name3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESCc1ccc(COC(=O)C2CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H23F3O7S/c1-12-2-4-13(5-3-12)10-28-17(23)14-6-8-15(9-7-14)18(24)29-16(19(20,21)22)11-30(25,26)27/h2-5,14-16H,6-11H2,1H3,(H,25,26,27)
InChIKeyXKPGMVQYUWGCHA-UHFFFAOYSA-N
XLogP3.21
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.21
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-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid (CID 159248267) is 3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid is Cc1ccc(COC(=O)C2CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The InChIKey is XKPGMVQYUWGCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O7S/c1-12-2-4-13(5-3-12)10-28-17(23)14-6-8-15(9-7-14)18(24)29-16(19(20,21)22)11-30(25,26)27/h2-5,14-16H,6-11H2,1H3,(H,25,26,27).
What are the key properties of 3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid has a molecular weight of 452.45 g/mol, XLogP of 3.21, 7 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-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 159248267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).