5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid

C17H21F6NO5S — CID 137363217

IUPAC5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(CCCS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H21F6NO5S/c1-14(2,3)29-13(25)24-12-7-5-11(6-8-12)15(16(18,19)20,17(21,22)23)9-4-10-30(26,27)28/h5-8H,4,9-10H2,1-3H3,(H,24,25)(H,26,27,28)
InChIKeyMPNYFJHNMARUAV-UHFFFAOYSA-N
MW465.41 g/mol
LogP5.06
Rot. Bonds6

About 5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid

5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid (PubChem CID 137363217) has the molecular formula C17H21F6NO5S and a molecular weight of 465.41 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid
PubChem CID137363217
Molecular FormulaC17H21F6NO5S
Molecular Weight465.41 g/mol
Exact Mass465.10
IUPAC Name5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(CCCS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H21F6NO5S/c1-14(2,3)29-13(25)24-12-7-5-11(6-8-12)15(16(18,19)20,17(21,22)23)9-4-10-30(26,27)28/h5-8H,4,9-10H2,1-3H3,(H,24,25)(H,26,27,28)
InChIKeyMPNYFJHNMARUAV-UHFFFAOYSA-N
XLogP5.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.41
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid?
The IUPAC name of 5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid (CID 137363217) is 5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid.
What is the SMILES notation for 5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid?
The canonical SMILES for 5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid is CC(C)(C)OC(=O)Nc1ccc(C(CCCS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid?
The InChIKey is MPNYFJHNMARUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6NO5S/c1-14(2,3)29-13(25)24-12-7-5-11(6-8-12)15(16(18,19)20,17(21,22)23)9-4-10-30(26,27)28/h5-8H,4,9-10H2,1-3H3,(H,24,25)(H,26,27,28).
What are the key properties of 5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid?
5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid has a molecular weight of 465.41 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid is sourced from PubChem (CID 137363217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).