4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate

C36H32F6O9S2 — CID 90892058

IUPAC4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate
SMILESCCS(=O)(=O)c1ccc(Cc2cc(C(F)(F)F)ccc2OC(=O)CCC(=O)Oc2ccc(C(F)(F)F)cc2C(O)c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C36H32F6O9S2/c1-3-52(46,47)27-11-5-22(6-12-27)19-24-20-25(35(37,38)39)9-15-30(24)50-32(43)17-18-33(44)51-31-16-10-26(36(40,41)42)21-29(31)34(45)23-7-13-28(14-8-23)53(48,49)4-2/h5-16,20-21,34,45H,3-4,17-19H2,1-2H3
InChIKeyNMUAFPPTTUMJFJ-UHFFFAOYSA-N
MW786.76 g/mol
LogP7.28
Rot. Bonds13

About 4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate

4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate (PubChem CID 90892058) has the molecular formula C36H32F6O9S2 and a molecular weight of 786.76 g/mol. Its IUPAC name is 4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate.

Molecular Properties

Compound Name4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate
PubChem CID90892058
Molecular FormulaC36H32F6O9S2
Molecular Weight786.76 g/mol
Exact Mass786.14
IUPAC Name4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate
SMILESCCS(=O)(=O)c1ccc(Cc2cc(C(F)(F)F)ccc2OC(=O)CCC(=O)Oc2ccc(C(F)(F)F)cc2C(O)c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C36H32F6O9S2/c1-3-52(46,47)27-11-5-22(6-12-27)19-24-20-25(35(37,38)39)9-15-30(24)50-32(43)17-18-33(44)51-31-16-10-26(36(40,41)42)21-29(31)34(45)23-7-13-28(14-8-23)53(48,49)4-2/h5-16,20-21,34,45H,3-4,17-19H2,1-2H3
InChIKeyNMUAFPPTTUMJFJ-UHFFFAOYSA-N
XLogP7.28
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.76
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate?
The IUPAC name of 4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate (CID 90892058) is 4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate.
What is the SMILES notation for 4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate?
The canonical SMILES for 4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate is CCS(=O)(=O)c1ccc(Cc2cc(C(F)(F)F)ccc2OC(=O)CCC(=O)Oc2ccc(C(F)(F)F)cc2C(O)c2ccc(S(=O)(=O)CC)cc2)cc1.
What is the InChIKey of 4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate?
The InChIKey is NMUAFPPTTUMJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F6O9S2/c1-3-52(46,47)27-11-5-22(6-12-27)19-24-20-25(35(37,38)39)9-15-30(24)50-32(43)17-18-33(44)51-31-16-10-26(36(40,41)42)21-29(31)34(45)23-7-13-28(14-8-23)53(48,49)4-2/h5-16,20-21,34,45H,3-4,17-19H2,1-2H3.
What are the key properties of 4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate?
4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate has a molecular weight of 786.76 g/mol, XLogP of 7.28, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl] 1-O-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenyl] butanedioate is sourced from PubChem (CID 90892058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).