2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid

C53H49F7O11S2 — CID 88898682

IUPAC2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid
SMILESCCC(Oc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C(C)(F)CC)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)C(CC)(CC)c1ccc(C(=O)c2ccc(O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C53H49F7O11S2/c1-6-46(50(8-3,9-4)42-28-14-34(30-44(42)72(64,65)66)48(63)35-15-29-43(61)45(31-35)73(67,68)69)71-41-26-20-38(21-27-41)51(52(55,56)57,53(58,59)60)37-18-24-40(25-19-37)70-39-22-12-33(13-23-39)47(62)32-10-16-36(17-11-32)49(5,54)7-2/h10-31,46,61H,6-9H2,1-5H3,(H,64,65,66)(H,67,68,69)
InChIKeyLEDBXXPDAULPDS-UHFFFAOYSA-N
MW1059.08 g/mol
LogP13.06
Rot. Bonds19

About 2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid

2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid (PubChem CID 88898682) has the molecular formula C53H49F7O11S2 and a molecular weight of 1059.08 g/mol. Its IUPAC name is 2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid
PubChem CID88898682
Molecular FormulaC53H49F7O11S2
Molecular Weight1059.08 g/mol
Exact Mass1058.26
IUPAC Name2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid
SMILESCCC(Oc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C(C)(F)CC)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)C(CC)(CC)c1ccc(C(=O)c2ccc(O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C53H49F7O11S2/c1-6-46(50(8-3,9-4)42-28-14-34(30-44(42)72(64,65)66)48(63)35-15-29-43(61)45(31-35)73(67,68)69)71-41-26-20-38(21-27-41)51(52(55,56)57,53(58,59)60)37-18-24-40(25-19-37)70-39-22-12-33(13-23-39)47(62)32-10-16-36(17-11-32)49(5,54)7-2/h10-31,46,61H,6-9H2,1-5H3,(H,64,65,66)(H,67,68,69)
InChIKeyLEDBXXPDAULPDS-UHFFFAOYSA-N
XLogP13.06
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.08
LogP ≤ 513.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid?
The IUPAC name of 2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid (CID 88898682) is 2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid.
What is the SMILES notation for 2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid?
The canonical SMILES for 2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid is CCC(Oc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C(C)(F)CC)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)C(CC)(CC)c1ccc(C(=O)c2ccc(O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid?
The InChIKey is LEDBXXPDAULPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49F7O11S2/c1-6-46(50(8-3,9-4)42-28-14-34(30-44(42)72(64,65)66)48(63)35-15-29-43(61)45(31-35)73(67,68)69)71-41-26-20-38(21-27-41)51(52(55,56)57,53(58,59)60)37-18-24-40(25-19-37)70-39-22-12-33(13-23-39)47(62)32-10-16-36(17-11-32)49(5,54)7-2/h10-31,46,61H,6-9H2,1-5H3,(H,64,65,66)(H,67,68,69).
What are the key properties of 2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid?
2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid has a molecular weight of 1059.08 g/mol, XLogP of 13.06, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid is sourced from PubChem (CID 88898682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).