[3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate

C16H12F6O5S2 — CID 55908333

IUPAC[3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F6O5S2/c1-2-28(23,24)13-3-5-14(6-4-13)29(25,26)27-12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h3-9H,2H2,1H3
InChIKeyKECYJROLSWYLTD-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.29
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate

[3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate (PubChem CID 55908333) has the molecular formula C16H12F6O5S2 and a molecular weight of 462.39 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate
PubChem CID55908333
Molecular FormulaC16H12F6O5S2
Molecular Weight462.39 g/mol
Exact Mass462.00
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F6O5S2/c1-2-28(23,24)13-3-5-14(6-4-13)29(25,26)27-12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h3-9H,2H2,1H3
InChIKeyKECYJROLSWYLTD-UHFFFAOYSA-N
XLogP4.29
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
(3-iodophenyl) 4-ethylsulfonylbenzenesulfonate
CID 52706412
[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 23504217
1-(1,1-difluoropropyl)-4-ethylsulfonylbenzene
CID 116841298
[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine
CID 112594413
bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane
CID 87552238
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
1-(difluoromethoxy)-4-ethylsulfonylbenzene
CID 71207645
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate
CID 2807897
1-propoxy-3,5-bis(trifluoromethyl)benzene
CID 23395147
[3,5-bis(trifluoromethyl)phenyl] propanoate
CID 87351325

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate (CID 55908333) is [3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate is CCS(=O)(=O)c1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate?
The InChIKey is KECYJROLSWYLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O5S2/c1-2-28(23,24)13-3-5-14(6-4-13)29(25,26)27-12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h3-9H,2H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate?
[3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate has a molecular weight of 462.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate is sourced from PubChem (CID 55908333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).