[4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate

C30H29FO9S — CID 59747461

IUPAC[4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(C)=O)cc3)cc2)c(F)c1
InChIInChI=1S/C30H29FO9S/c1-3-29(33)38-19-7-5-4-6-18-37-24-12-17-27(28(31)20-24)30(34)40-23-10-15-26(16-11-23)41(35,36)25-13-8-22(9-14-25)39-21(2)32/h3,8-17,20H,1,4-7,18-19H2,2H3
InChIKeySYHIZRMJYBONHR-UHFFFAOYSA-N
MW584.62 g/mol
LogP5.47
Rot. Bonds14

About [4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 59747461) has the molecular formula C30H29FO9S and a molecular weight of 584.62 g/mol. Its IUPAC name is [4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID59747461
Molecular FormulaC30H29FO9S
Molecular Weight584.62 g/mol
Exact Mass584.15
IUPAC Name[4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(C)=O)cc3)cc2)c(F)c1
InChIInChI=1S/C30H29FO9S/c1-3-29(33)38-19-7-5-4-6-18-37-24-12-17-27(28(31)20-24)30(34)40-23-10-15-26(16-11-23)41(35,36)25-13-8-22(9-14-25)39-21(2)32/h3,8-17,20H,1,4-7,18-19H2,2H3
InChIKeySYHIZRMJYBONHR-UHFFFAOYSA-N
XLogP5.47
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 59747461) is [4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(C)=O)cc3)cc2)c(F)c1.
What is the InChIKey of [4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is SYHIZRMJYBONHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FO9S/c1-3-29(33)38-19-7-5-4-6-18-37-24-12-17-27(28(31)20-24)30(34)40-23-10-15-26(16-11-23)41(35,36)25-13-8-22(9-14-25)39-21(2)32/h3,8-17,20H,1,4-7,18-19H2,2H3.
What are the key properties of [4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 584.62 g/mol, XLogP of 5.47, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyloxyphenyl)sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 59747461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).