4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate

C38H46F5NO8S2 — CID 134460929

IUPAC4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate
SMILESCCC(CC)(C(F)(F)C(C)(C)S(=O)(=O)O/N=C(/c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F)S(=O)(=O)Oc1c(COC)cc(C(C)(C)C)cc1COC
InChIInChI=1S/C38H46F5NO8S2/c1-10-36(11-2,54(47,48)51-32-27(22-49-8)20-29(34(3,4)5)21-28(32)23-50-9)38(42,43)35(6,7)53(45,46)52-44-33(37(39,40)41)25-16-17-31-26(19-25)18-24-14-12-13-15-30(24)31/h12-17,19-21H,10-11,18,22-23H2,1-9H3/b44-33-
InChIKeyKBDBUCDCWPBAEU-SWYSEXKRSA-N
MW803.91 g/mol
LogP8.84
Rot. Bonds15

About 4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate

4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate (PubChem CID 134460929) has the molecular formula C38H46F5NO8S2 and a molecular weight of 803.91 g/mol. Its IUPAC name is 4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate.

Molecular Properties

Compound Name4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate
PubChem CID134460929
Molecular FormulaC38H46F5NO8S2
Molecular Weight803.91 g/mol
Exact Mass803.26
IUPAC Name4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate
SMILESCCC(CC)(C(F)(F)C(C)(C)S(=O)(=O)O/N=C(/c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F)S(=O)(=O)Oc1c(COC)cc(C(C)(C)C)cc1COC
InChIInChI=1S/C38H46F5NO8S2/c1-10-36(11-2,54(47,48)51-32-27(22-49-8)20-29(34(3,4)5)21-28(32)23-50-9)38(42,43)35(6,7)53(45,46)52-44-33(37(39,40)41)25-16-17-31-26(19-25)18-24-14-12-13-15-30(24)31/h12-17,19-21H,10-11,18,22-23H2,1-9H3/b44-33-
InChIKeyKBDBUCDCWPBAEU-SWYSEXKRSA-N
XLogP8.84
TPSA117.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.91
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate with MolForge

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Related Compounds

[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
CID 76679356
[(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 135209695
[(Z)-[1-(9H-fluoren-2-yl)-2-fluoroethylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 89128436
[[1-(9H-fluoren-1-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142715805
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
CID 87526373
9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169
2-(9H-fluoren-2-yl)butan-2-yl 2,2-dimethylbutanoate
CID 59330966
[[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate
CID 87525807
(2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate
CID 20616855
[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
CID 140525159
[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719
[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate
CID 87091926

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate?
The IUPAC name of 4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate (CID 134460929) is 4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate.
What is the SMILES notation for 4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate?
The canonical SMILES for 4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate is CCC(CC)(C(F)(F)C(C)(C)S(=O)(=O)O/N=C(/c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F)S(=O)(=O)Oc1c(COC)cc(C(C)(C)C)cc1COC.
What is the InChIKey of 4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate?
The InChIKey is KBDBUCDCWPBAEU-SWYSEXKRSA-N. The full InChI is InChI=1S/C38H46F5NO8S2/c1-10-36(11-2,54(47,48)51-32-27(22-49-8)20-29(34(3,4)5)21-28(32)23-50-9)38(42,43)35(6,7)53(45,46)52-44-33(37(39,40)41)25-16-17-31-26(19-25)18-24-14-12-13-15-30(24)31/h12-17,19-21H,10-11,18,22-23H2,1-9H3/b44-33-.
What are the key properties of 4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate?
4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate has a molecular weight of 803.91 g/mol, XLogP of 8.84, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl] 2-O-[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 4-ethyl-3,3-difluoro-2-methylhexane-2,4-disulfonate is sourced from PubChem (CID 134460929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).