[4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C32H14F34O8S2 — CID 19770055

IUPAC[4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCOC(C(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H14F34O8S2/c1-2-72-16(12-5-9-14(10-6-12)74-76(70,71)32(65,66)28(55,56)24(47,48)20(39,40)18(35,36)22(43,44)26(51,52)30(60,61)62)15(67)11-3-7-13(8-4-11)73-75(68,69)31(63,64)27(53,54)23(45,46)19(37,38)17(33,34)21(41,42)25(49,50)29(57,58)59/h3-10,16H,2H2,1H3
InChIKeyKUQDNJUOELVAQF-UHFFFAOYSA-N
MW1236.52 g/mol
LogP13.00
Rot. Bonds23

About [4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

[4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 19770055) has the molecular formula C32H14F34O8S2 and a molecular weight of 1236.52 g/mol. Its IUPAC name is [4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name[4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID19770055
Molecular FormulaC32H14F34O8S2
Molecular Weight1236.52 g/mol
Exact Mass1235.96
IUPAC Name[4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCOC(C(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H14F34O8S2/c1-2-72-16(12-5-9-14(10-6-12)74-76(70,71)32(65,66)28(55,56)24(47,48)20(39,40)18(35,36)22(43,44)26(51,52)30(60,61)62)15(67)11-3-7-13(8-4-11)73-75(68,69)31(63,64)27(53,54)23(45,46)19(37,38)17(33,34)21(41,42)25(49,50)29(57,58)59/h3-10,16H,2H2,1H3
InChIKeyKUQDNJUOELVAQF-UHFFFAOYSA-N
XLogP13.00
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.52
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of [4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 19770055) is [4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for [4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for [4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is CCOC(C(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is KUQDNJUOELVAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14F34O8S2/c1-2-72-16(12-5-9-14(10-6-12)74-76(70,71)32(65,66)28(55,56)24(47,48)20(39,40)18(35,36)22(43,44)26(51,52)30(60,61)62)15(67)11-3-7-13(8-4-11)73-75(68,69)31(63,64)27(53,54)23(45,46)19(37,38)17(33,34)21(41,42)25(49,50)29(57,58)59/h3-10,16H,2H2,1H3.
What are the key properties of [4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
[4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 1236.52 g/mol, XLogP of 13.00, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 19770055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).