[4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate

C37H34F2O10S — CID 118227627

IUPAC[4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(O)cc4F)cc3)cc2)c(F)c1
InChIInChI=1S/C37H34F2O10S/c1-2-35(41)47-22-8-6-4-3-5-7-21-46-28-14-20-32(34(39)24-28)37(43)49-27-12-17-30(18-13-27)50(44,45)29-15-10-26(11-16-29)48-36(42)31-19-9-25(40)23-33(31)38/h2,9-20,23-24,40H,1,3-8,21-22H2
InChIKeyMYPWLBXQZVEOCA-UHFFFAOYSA-N
MW708.73 g/mol
LogP7.39
Rot. Bonds17

About [4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate

[4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate (PubChem CID 118227627) has the molecular formula C37H34F2O10S and a molecular weight of 708.73 g/mol. Its IUPAC name is [4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate
PubChem CID118227627
Molecular FormulaC37H34F2O10S
Molecular Weight708.73 g/mol
Exact Mass708.18
IUPAC Name[4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(O)cc4F)cc3)cc2)c(F)c1
InChIInChI=1S/C37H34F2O10S/c1-2-35(41)47-22-8-6-4-3-5-7-21-46-28-14-20-32(34(39)24-28)37(43)49-27-12-17-30(18-13-27)50(44,45)29-15-10-26(11-16-29)48-36(42)31-19-9-25(40)23-33(31)38/h2,9-20,23-24,40H,1,3-8,21-22H2
InChIKeyMYPWLBXQZVEOCA-UHFFFAOYSA-N
XLogP7.39
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.73
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate?
The IUPAC name of [4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate (CID 118227627) is [4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate.
What is the SMILES notation for [4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate?
The canonical SMILES for [4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate is C=CC(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(O)cc4F)cc3)cc2)c(F)c1.
What is the InChIKey of [4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate?
The InChIKey is MYPWLBXQZVEOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2O10S/c1-2-35(41)47-22-8-6-4-3-5-7-21-46-28-14-20-32(34(39)24-28)37(43)49-27-12-17-30(18-13-27)50(44,45)29-15-10-26(11-16-29)48-36(42)31-19-9-25(40)23-33(31)38/h2,9-20,23-24,40H,1,3-8,21-22H2.
What are the key properties of [4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate?
[4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate has a molecular weight of 708.73 g/mol, XLogP of 7.39, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate is sourced from PubChem (CID 118227627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).