2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate

C16H12F6O8S2-2 — CID 91151629

IUPAC2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate
SMILESCc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].O=S(=O)([O-])c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H9F3O4S.C7H5F3O4S/c1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15;8-7(9,10)14-5-2-1-3-6(4-5)15(11,12)13/h2-4H,5H2,1H3,(H,13,14,15);1-4H,(H,11,12,13)/p-2
InChIKeyRCQJTCBTLDOIOF-UHFFFAOYSA-L
MW510.39 g/mol
LogP3.33
Rot. Bonds5

About 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate

2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate (PubChem CID 91151629) has the molecular formula C16H12F6O8S2-2 and a molecular weight of 510.39 g/mol. Its IUPAC name is 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate
PubChem CID91151629
Molecular FormulaC16H12F6O8S2-2
Molecular Weight510.39 g/mol
Exact Mass509.99
IUPAC Name2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate
SMILESCc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].O=S(=O)([O-])c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H9F3O4S.C7H5F3O4S/c1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15;8-7(9,10)14-5-2-1-3-6(4-5)15(11,12)13/h2-4H,5H2,1H3,(H,13,14,15);1-4H,(H,11,12,13)/p-2
InChIKeyRCQJTCBTLDOIOF-UHFFFAOYSA-L
XLogP3.33
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(Benzyloxy)benzene-1-sulfonyl chloride
CID 15729649
ethyl (E)-2-[4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]phenyl]ethenesulfonate
CID 137632455
ethyl (E)-2-[4-[4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]butoxy]phenyl]ethenesulfonate
CID 137634422
ethyl (E)-2-[4-[3-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]propoxy]phenyl]ethenesulfonate
CID 137644511
[2,2-Difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
CID 102261047
3-Tridecafluorohexyl-benzenesulfonic acid 2-phenoxy-ethyl ester
CID 44608459
[(4-Methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 15192145
[(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate
CID 139250743
1-[(E)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)prop-1-enyl]-4-methoxybenzene
CID 176427639
1-[(E)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)hex-1-enyl]-4-methoxybenzene
CID 176427640
(4-Methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)iodanium;4-methylbenzenesulfonate
CID 176442628
m-Benzyloxy benzenesulfonic acid
CID 18754998

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate (CID 91151629) is 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate is Cc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].O=S(=O)([O-])c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate?
The InChIKey is RCQJTCBTLDOIOF-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H9F3O4S.C7H5F3O4S/c1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15;8-7(9,10)14-5-2-1-3-6(4-5)15(11,12)13/h2-4H,5H2,1H3,(H,13,14,15);1-4H,(H,11,12,13)/p-2.
What are the key properties of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate?
2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate has a molecular weight of 510.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 91151629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).