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

C35H46F3O8S- — CID 177111316

IUPAC4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonate
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)/p-1
InChIKeyWVBVLHLKRXQQBG-UHFFFAOYSA-M
MW683.81 g/mol
LogP9.47
Rot. Bonds12

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

4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonate (PubChem CID 177111316) has the molecular formula C35H46F3O8S- and a molecular weight of 683.81 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)benzenesulfonate.

Molecular Properties

Compound Name4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonate
PubChem CID177111316
Molecular FormulaC35H46F3O8S-
Molecular Weight683.81 g/mol
Exact Mass683.29
IUPAC Name4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonate
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)/p-1
InChIKeyWVBVLHLKRXQQBG-UHFFFAOYSA-M
XLogP9.47
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[6-Methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate
CID 90748839
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-[3,5-Bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonic acid
CID 177111317
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)benzenesulfonate?
The IUPAC name of 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonate (CID 177111316) is 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonate.
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)benzenesulfonate?
The canonical SMILES for 4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonate 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)benzenesulfonate?
The InChIKey is WVBVLHLKRXQQBG-UHFFFAOYSA-M. 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)/p-1.
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)benzenesulfonate?
4-[3,5-bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonate has a molecular weight of 683.81 g/mol, XLogP of 9.47, 12 rotatable bonds, 0 hydrogen bond donors, and 8 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)benzenesulfonate is sourced from PubChem (CID 177111316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).