2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate

C27H12F21O10S3-3 — CID 91480279

IUPAC2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate
SMILESCc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].O=S(=O)([O-])c1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/2C9H3F9O3S.C9H9F3O4S/c10-7(11,12)4-1-3(22(19,20)21)2-5(8(13,14)15)6(4)9(16,17)18;10-7(11,12)3-1-4(8(13,14)15)6(9(16,17)18)5(2-3)22(19,20)21;1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15/h2*1-2H,(H,19,20,21);2-4H,5H2,1H3,(H,13,14,15)/p-3
InChIKeyMSRHZGGKQWSHAT-UHFFFAOYSA-K
MW991.54 g/mol
LogP9.13
Rot. Bonds5

About 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate

2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate (PubChem CID 91480279) has the molecular formula C27H12F21O10S3-3 and a molecular weight of 991.54 g/mol. Its IUPAC name is 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate
PubChem CID91480279
Molecular FormulaC27H12F21O10S3-3
Molecular Weight991.54 g/mol
Exact Mass990.93
IUPAC Name2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate
SMILESCc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].O=S(=O)([O-])c1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/2C9H3F9O3S.C9H9F3O4S/c10-7(11,12)4-1-3(22(19,20)21)2-5(8(13,14)15)6(4)9(16,17)18;10-7(11,12)3-1-4(8(13,14)15)6(9(16,17)18)5(2-3)22(19,20)21;1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15/h2*1-2H,(H,19,20,21);2-4H,5H2,1H3,(H,13,14,15)/p-3
InChIKeyMSRHZGGKQWSHAT-UHFFFAOYSA-K
XLogP9.13
TPSA180.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.54
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Tris(1,1,1,3,3,3-hexafluoropropan-2-yl)8-methoxypyrene-1,3,6-trisulfonate
CID 102497779
8-Allyloxy-1,3,6-pyrene trisulfonic acid trisodium salt
CID 102031589
2-Phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate
CID 44608620
[9,10-Bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate
CID 59680605
2,3-Bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid
CID 87524418
2,3-Bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid
CID 87524894
Trifluoromethyl 6-methoxy-2-(4-methoxyphenyl)naphthalene-1-sulfonate
CID 88024743
[2,2-Difluoro-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]ethyl] 4-methylbenzenesulfonate
CID 89780594
3,5-Bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate
CID 90933073
Methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90999422
2-Methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate
CID 91151629
2-Methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate
CID 91184403

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate (CID 91480279) is 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate is Cc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].O=S(=O)([O-])c1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate?
The InChIKey is MSRHZGGKQWSHAT-UHFFFAOYSA-K. The full InChI is InChI=1S/2C9H3F9O3S.C9H9F3O4S/c10-7(11,12)4-1-3(22(19,20)21)2-5(8(13,14)15)6(4)9(16,17)18;10-7(11,12)3-1-4(8(13,14)15)6(9(16,17)18)5(2-3)22(19,20)21;1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15/h2*1-2H,(H,19,20,21);2-4H,5H2,1H3,(H,13,14,15)/p-3.
What are the key properties of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate?
2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate has a molecular weight of 991.54 g/mol, XLogP of 9.13, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate;3,4,5-tris(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 91480279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).