[4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate

C32H38F3NO7S2 — CID 59115202

IUPAC[4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C(c3ccc(OC(C)CC)c(C)c3C)C(F)(F)F)c(C)c2C)c(C)c1C
InChIInChI=1S/C32H38F3NO7S2/c1-10-18(3)41-27-14-13-26(20(5)21(27)6)31(32(33,34)35)36-43-45(39,40)30-17-15-28(22(7)24(30)9)42-44(37,38)29-16-12-25(11-2)19(4)23(29)8/h12-18H,10-11H2,1-9H3
InChIKeyPMKGKDYBXFFNKN-UHFFFAOYSA-N
MW669.78 g/mol
LogP7.72
Rot. Bonds11

About [4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate

[4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate (PubChem CID 59115202) has the molecular formula C32H38F3NO7S2 and a molecular weight of 669.78 g/mol. Its IUPAC name is [4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate
PubChem CID59115202
Molecular FormulaC32H38F3NO7S2
Molecular Weight669.78 g/mol
Exact Mass669.20
IUPAC Name[4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C(c3ccc(OC(C)CC)c(C)c3C)C(F)(F)F)c(C)c2C)c(C)c1C
InChIInChI=1S/C32H38F3NO7S2/c1-10-18(3)41-27-14-13-26(20(5)21(27)6)31(32(33,34)35)36-43-45(39,40)30-17-15-28(22(7)24(30)9)42-44(37,38)29-16-12-25(11-2)19(4)23(29)8/h12-18H,10-11H2,1-9H3
InChIKeyPMKGKDYBXFFNKN-UHFFFAOYSA-N
XLogP7.72
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2,6-Diisopropyl-3-trifluoroacetyl anisole oxime tosylate
CID 71668413
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1lambda6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 57973212
[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 58214220
[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115149
[[2,2,2-trifluoro-1-[4-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115163
[[2,2,2-trifluoro-1-[4-[3-[4-[N-[6-(4-methylphenyl)sulfonyloxynaphthalen-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115192
[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 59115194
[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
CID 59115205
[(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
[[2,2,2-trifluoro-1-[4-[3-[4-[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 72349375
2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1lambda6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine
CID 87412785
[(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 89668078

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate?
The IUPAC name of [4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate (CID 59115202) is [4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate?
The canonical SMILES for [4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate is CCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C(c3ccc(OC(C)CC)c(C)c3C)C(F)(F)F)c(C)c2C)c(C)c1C.
What is the InChIKey of [4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate?
The InChIKey is PMKGKDYBXFFNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3NO7S2/c1-10-18(3)41-27-14-13-26(20(5)21(27)6)31(32(33,34)35)36-43-45(39,40)30-17-15-28(22(7)24(30)9)42-44(37,38)29-16-12-25(11-2)19(4)23(29)8/h12-18H,10-11H2,1-9H3.
What are the key properties of [4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate?
[4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate has a molecular weight of 669.78 g/mol, XLogP of 7.72, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate is sourced from PubChem (CID 59115202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).