[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

C49H60F6N2O8S2 — CID 59657148

IUPAC[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)c4c(C(C)C)cc(C(C)C)cc4C(C)C)C(F)(F)F)cc3)cc2)C(F)(F)F)c(C(C)C)c1
InChIInChI=1S/C49H60F6N2O8S2/c1-28(2)36-24-40(30(5)6)44(41(25-36)31(7)8)66(58,59)64-56-46(48(50,51)52)34-14-18-38(19-15-34)62-22-13-23-63-39-20-16-35(17-21-39)47(49(53,54)55)57-65-67(60,61)45-42(32(9)10)26-37(29(3)4)27-43(45)33(11)12/h14-21,24-33H,13,22-23H2,1-12H3/b56-46-,57-47-
InChIKeyLBGQMSFLEJCDMM-GNBQGFNCSA-N
MW983.15 g/mol
LogP13.62
Rot. Bonds20

About [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 59657148) has the molecular formula C49H60F6N2O8S2 and a molecular weight of 983.15 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID59657148
Molecular FormulaC49H60F6N2O8S2
Molecular Weight983.15 g/mol
Exact Mass982.37
IUPAC Name[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)c4c(C(C)C)cc(C(C)C)cc4C(C)C)C(F)(F)F)cc3)cc2)C(F)(F)F)c(C(C)C)c1
InChIInChI=1S/C49H60F6N2O8S2/c1-28(2)36-24-40(30(5)6)44(41(25-36)31(7)8)66(58,59)64-56-46(48(50,51)52)34-14-18-38(19-15-34)62-22-13-23-63-39-20-16-35(17-21-39)47(49(53,54)55)57-65-67(60,61)45-42(32(9)10)26-37(29(3)4)27-43(45)33(11)12/h14-21,24-33H,13,22-23H2,1-12H3/b56-46-,57-47-
InChIKeyLBGQMSFLEJCDMM-GNBQGFNCSA-N
XLogP13.62
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.15
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 59657148) is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)c4c(C(C)C)cc(C(C)C)cc4C(C)C)C(F)(F)F)cc3)cc2)C(F)(F)F)c(C(C)C)c1.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is LBGQMSFLEJCDMM-GNBQGFNCSA-N. The full InChI is InChI=1S/C49H60F6N2O8S2/c1-28(2)36-24-40(30(5)6)44(41(25-36)31(7)8)66(58,59)64-56-46(48(50,51)52)34-14-18-38(19-15-34)62-22-13-23-63-39-20-16-35(17-21-39)47(49(53,54)55)57-65-67(60,61)45-42(32(9)10)26-37(29(3)4)27-43(45)33(11)12/h14-21,24-33H,13,22-23H2,1-12H3/b56-46-,57-47-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 983.15 g/mol, XLogP of 13.62, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 59657148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).