4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid

C35H47F3O8S — CID 177111317

IUPAC4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid
SMILESCCC1(Oc2cc(C(=O)Oc3cc(C(C)C)c(S(=O)(=O)O)c(C)c3C(C)C)cc(OC3(CC)CCCC3)c2OC(F)(F)F)CCCC1
InChIInChI=1S/C35H47F3O8S/c1-8-33(14-10-11-15-33)44-27-18-24(19-28(30(27)46-35(36,37)38)45-34(9-2)16-12-13-17-34)32(39)43-26-20-25(21(3)4)31(47(40,41)42)23(7)29(26)22(5)6/h18-22H,8-17H2,1-7H3,(H,40,41,42)
InChIKeyWVBVLHLKRXQQBG-UHFFFAOYSA-N
MW684.81 g/mol
LogP9.81
Rot. Bonds12

About 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid

4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid (PubChem CID 177111317) has the molecular formula C35H47F3O8S and a molecular weight of 684.81 g/mol. Its IUPAC name is 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid
PubChem CID177111317
Molecular FormulaC35H47F3O8S
Molecular Weight684.81 g/mol
Exact Mass684.29
IUPAC Name4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid
SMILESCCC1(Oc2cc(C(=O)Oc3cc(C(C)C)c(S(=O)(=O)O)c(C)c3C(C)C)cc(OC3(CC)CCCC3)c2OC(F)(F)F)CCCC1
InChIInChI=1S/C35H47F3O8S/c1-8-33(14-10-11-15-33)44-27-18-24(19-28(30(27)46-35(36,37)38)45-34(9-2)16-12-13-17-34)32(39)43-26-20-25(21(3)4)31(47(40,41)42)23(7)29(26)22(5)6/h18-22H,8-17H2,1-7H3,(H,40,41,42)
InChIKeyWVBVLHLKRXQQBG-UHFFFAOYSA-N
XLogP9.81
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.81
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[3,5-Bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonate
CID 177111316
4-[3,4-Bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177111639
5-Methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonate
CID 177111894
4-[3-(1-Propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate
CID 177111898
7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate
CID 177111921
4-[3,4-Bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 177111640
5-Methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid
CID 177111895
4-[3-(1-Propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid
CID 177111899
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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid (CID 177111317) is 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid is CCC1(Oc2cc(C(=O)Oc3cc(C(C)C)c(S(=O)(=O)O)c(C)c3C(C)C)cc(OC3(CC)CCCC3)c2OC(F)(F)F)CCCC1.
What is the InChIKey of 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is WVBVLHLKRXQQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F3O8S/c1-8-33(14-10-11-15-33)44-27-18-24(19-28(30(27)46-35(36,37)38)45-34(9-2)16-12-13-17-34)32(39)43-26-20-25(21(3)4)31(47(40,41)42)23(7)29(26)22(5)6/h18-22H,8-17H2,1-7H3,(H,40,41,42).
What are the key properties of 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid?
4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 684.81 g/mol, XLogP of 9.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 177111317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).