[3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate

C20H19F3O5S — CID 15462282

IUPAC[3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESO=S(=O)(CCCC(F)(F)F)Oc1cccc(Oc2cccc3c2C=C(CO)C3)c1
InChIInChI=1S/C20H19F3O5S/c21-20(22,23)8-3-9-29(25,26)28-17-6-2-5-16(12-17)27-19-7-1-4-15-10-14(13-24)11-18(15)19/h1-2,4-7,11-12,24H,3,8-10,13H2
InChIKeyMJMFLWIGHGDDMQ-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.46
Rot. Bonds8

About [3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate

[3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate (PubChem CID 15462282) has the molecular formula C20H19F3O5S and a molecular weight of 428.43 g/mol. Its IUPAC name is [3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
PubChem CID15462282
Molecular FormulaC20H19F3O5S
Molecular Weight428.43 g/mol
Exact Mass428.09
IUPAC Name[3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESO=S(=O)(CCCC(F)(F)F)Oc1cccc(Oc2cccc3c2C=C(CO)C3)c1
InChIInChI=1S/C20H19F3O5S/c21-20(22,23)8-3-9-29(25,26)28-17-6-2-5-16(12-17)27-19-7-1-4-15-10-14(13-24)11-18(15)19/h1-2,4-7,11-12,24H,3,8-10,13H2
InChIKeyMJMFLWIGHGDDMQ-UHFFFAOYSA-N
XLogP4.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of [3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate (CID 15462282) is [3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for [3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for [3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate is O=S(=O)(CCCC(F)(F)F)Oc1cccc(Oc2cccc3c2C=C(CO)C3)c1.
What is the InChIKey of [3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is MJMFLWIGHGDDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O5S/c21-20(22,23)8-3-9-29(25,26)28-17-6-2-5-16(12-17)27-19-7-1-4-15-10-14(13-24)11-18(15)19/h1-2,4-7,11-12,24H,3,8-10,13H2.
What are the key properties of [3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
[3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 428.43 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 15462282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).