tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate

C26H12F18O10S3 — CID 102497779

IUPACtris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate
SMILESCOc1cc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)c2ccc3c(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)c4ccc1c2c43
InChIInChI=1S/C26H12F18O10S3/c1-51-12-6-13(55(45,46)52-18(21(27,28)29)22(30,31)32)9-4-5-11-15(57(49,50)54-20(25(39,40)41)26(42,43)44)7-14(10-3-2-8(12)16(9)17(10)11)56(47,48)53-19(23(33,34)35)24(36,37)38/h2-7,18-20H,1H3
InChIKeyISWBWOJSHNSVKL-UHFFFAOYSA-N
MW922.54 g/mol
LogP8.19
Rot. Bonds10

About tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate

tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate (PubChem CID 102497779) has the molecular formula C26H12F18O10S3 and a molecular weight of 922.54 g/mol. Its IUPAC name is tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate.

Molecular Properties

Compound Nametris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate
PubChem CID102497779
Molecular FormulaC26H12F18O10S3
Molecular Weight922.54 g/mol
Exact Mass921.93
IUPAC Nametris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate
SMILESCOc1cc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)c2ccc3c(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)c4ccc1c2c43
InChIInChI=1S/C26H12F18O10S3/c1-51-12-6-13(55(45,46)52-18(21(27,28)29)22(30,31)32)9-4-5-11-15(57(49,50)54-20(25(39,40)41)26(42,43)44)7-14(10-3-2-8(12)16(9)17(10)11)56(47,48)53-19(23(33,34)35)24(36,37)38/h2-7,18-20H,1H3
InChIKeyISWBWOJSHNSVKL-UHFFFAOYSA-N
XLogP8.19
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.54
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Anthracen-9-yl 3-methoxybenzenesulfonate
CID 23729679
8-methoxypyrene-1,3,6-trisulfonic Acid
CID 2762662
8-butyryloxypyrene-1,3,6-trisulfonic acid trisodium salt
CID 11387779
8-decyloxypyrene-1,3,6-trisulfonic acid trisodium salt
CID 14099332
8-Methoxypyrene-1,3,6-trisulfonic acid trisodium salt
CID 2762661
8-(Butyryloxy)pyrene-1,3,6-trisulfonic acid
CID 4063568
8-Methoxypyrene-1,3,6-trisulfonate
CID 4418532
1,3,6-Pyrenetrisulfonic acid, 8-(acetyloxy)-
CID 10300607
Trisodium 8-(acetyloxy)pyrene-1,3,6-trisulfonate
CID 13931984
3,6,8-Tris(chlorosulfonyl)pyren-1-yl acetate
CID 18764853
8-Methoxy-pyrenetrisulfonic acid
CID 21262168
8-Allyloxy-1,3,6-pyrene trisulfonic acid trisodium salt
CID 102031589

Frequently Asked Questions

What is the IUPAC name of tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate?
The IUPAC name of tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate (CID 102497779) is tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate.
What is the SMILES notation for tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate?
The canonical SMILES for tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate is COc1cc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)c2ccc3c(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)c4ccc1c2c43.
What is the InChIKey of tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate?
The InChIKey is ISWBWOJSHNSVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12F18O10S3/c1-51-12-6-13(55(45,46)52-18(21(27,28)29)22(30,31)32)9-4-5-11-15(57(49,50)54-20(25(39,40)41)26(42,43)44)7-14(10-3-2-8(12)16(9)17(10)11)56(47,48)53-19(23(33,34)35)24(36,37)38/h2-7,18-20H,1H3.
What are the key properties of tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate?
tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate has a molecular weight of 922.54 g/mol, XLogP of 8.19, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,1,3,3,3-hexafluoropropan-2-yl) 8-methoxypyrene-1,3,6-trisulfonate is sourced from PubChem (CID 102497779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).