7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid

C36H43F3O8S — CID 177111922

IUPAC7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid
SMILESCC(C)C1(Oc2cc(C(=O)OC3C4CC5CC3CC(COc3ccc(S(=O)(=O)O)c6c3CCC6)(C5)C4)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C36H43F3O8S/c1-21(2)35(12-3-4-13-35)46-30-16-23(8-9-29(30)47-36(37,38)39)33(40)45-32-24-14-22-15-25(32)19-34(17-22,18-24)20-44-28-10-11-31(48(41,42)43)27-7-5-6-26(27)28/h8-11,16,21-22,24-25,32H,3-7,12-15,17-20H2,1-2H3,(H,41,42,43)
InChIKeyUQSIUEHPHVIOOG-UHFFFAOYSA-N
MW692.79 g/mol
LogP8.10
Rot. Bonds10

About 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid

7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid (PubChem CID 177111922) has the molecular formula C36H43F3O8S and a molecular weight of 692.79 g/mol. Its IUPAC name is 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid.

Molecular Properties

Compound Name7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid
PubChem CID177111922
Molecular FormulaC36H43F3O8S
Molecular Weight692.79 g/mol
Exact Mass692.26
IUPAC Name7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid
SMILESCC(C)C1(Oc2cc(C(=O)OC3C4CC5CC3CC(COc3ccc(S(=O)(=O)O)c6c3CCC6)(C5)C4)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C36H43F3O8S/c1-21(2)35(12-3-4-13-35)46-30-16-23(8-9-29(30)47-36(37,38)39)33(40)45-32-24-14-22-15-25(32)19-34(17-22,18-24)20-44-28-10-11-31(48(41,42)43)27-7-5-6-26(27)28/h8-11,16,21-22,24-25,32H,3-7,12-15,17-20H2,1-2H3,(H,41,42,43)
InChIKeyUQSIUEHPHVIOOG-UHFFFAOYSA-N
XLogP8.10
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid?
The IUPAC name of 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid (CID 177111922) is 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid.
What is the SMILES notation for 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid?
The canonical SMILES for 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid is CC(C)C1(Oc2cc(C(=O)OC3C4CC5CC3CC(COc3ccc(S(=O)(=O)O)c6c3CCC6)(C5)C4)ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid?
The InChIKey is UQSIUEHPHVIOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O8S/c1-21(2)35(12-3-4-13-35)46-30-16-23(8-9-29(30)47-36(37,38)39)33(40)45-32-24-14-22-15-25(32)19-34(17-22,18-24)20-44-28-10-11-31(48(41,42)43)27-7-5-6-26(27)28/h8-11,16,21-22,24-25,32H,3-7,12-15,17-20H2,1-2H3,(H,41,42,43).
What are the key properties of 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid?
7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid has a molecular weight of 692.79 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonic acid is sourced from PubChem (CID 177111922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).