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

C18H10F12O7S2-2 — CID 91184403

IUPAC2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate
SMILESCc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H3F9O3S.C9H9F3O4S/c10-7(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/h1-2H,(H,19,20,21);2-4H,5H2,1H3,(H,13,14,15)/p-2
InChIKeyBRZPLRBIEKXOLW-UHFFFAOYSA-L
MW630.38 g/mol
LogP5.49
Rot. Bonds4

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

2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate (PubChem CID 91184403) has the molecular formula C18H10F12O7S2-2 and a molecular weight of 630.38 g/mol. Its IUPAC name is 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate
PubChem CID91184403
Molecular FormulaC18H10F12O7S2-2
Molecular Weight630.38 g/mol
Exact Mass629.97
IUPAC Name2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate
SMILESCc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H3F9O3S.C9H9F3O4S/c10-7(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/h1-2H,(H,19,20,21);2-4H,5H2,1H3,(H,13,14,15)/p-2
InChIKeyBRZPLRBIEKXOLW-UHFFFAOYSA-L
XLogP5.49
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.38
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-Tridecafluorohexyl-benzenesulfonic acid 2-phenoxy-ethyl ester
CID 44608459
[2-(3-Ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate
CID 18625065
[5-[4-(2,2-Difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite
CID 18739182
[Difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate
CID 19004014
2-Methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate
CID 20621959
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
(4-Methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate
CID 87824198
Trifluoromethyl 6-methoxy-2-(4-methoxyphenyl)naphthalene-1-sulfonate
CID 88024743
[2,2-Difluoro-2-[4-(4-propylcyclohexyl)phenoxy]ethyl] 3-methylbenzenesulfonate
CID 89780492
3,5-Bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonate;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate
CID 90933073
2-Methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate
CID 91151629

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate (CID 91184403) is 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate is Cc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].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?
The InChIKey is BRZPLRBIEKXOLW-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H3F9O3S.C9H9F3O4S/c10-7(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/h1-2H,(H,19,20,21);2-4H,5H2,1H3,(H,13,14,15)/p-2.
What are the key properties of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate?
2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate has a molecular weight of 630.38 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 91184403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).