(4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate

C21H15FO7S — CID 89371537

IUPAC(4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate
SMILESCc1ccc(S(=O)(=O)OC(=O)c2ccc(OC(=O)c3ccc(O)cc3)c(F)c2)cc1
InChIInChI=1S/C21H15FO7S/c1-13-2-9-17(10-3-13)30(26,27)29-21(25)15-6-11-19(18(22)12-15)28-20(24)14-4-7-16(23)8-5-14/h2-12,23H,1H3
InChIKeyRWMCBEGKFRRNTO-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.60
Rot. Bonds5

About (4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate

(4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate (PubChem CID 89371537) has the molecular formula C21H15FO7S and a molecular weight of 430.41 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate
PubChem CID89371537
Molecular FormulaC21H15FO7S
Molecular Weight430.41 g/mol
Exact Mass430.05
IUPAC Name(4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate
SMILESCc1ccc(S(=O)(=O)OC(=O)c2ccc(OC(=O)c3ccc(O)cc3)c(F)c2)cc1
InChIInChI=1S/C21H15FO7S/c1-13-2-9-17(10-3-13)30(26,27)29-21(25)15-6-11-19(18(22)12-15)28-20(24)14-4-7-16(23)8-5-14/h2-12,23H,1H3
InChIKeyRWMCBEGKFRRNTO-UHFFFAOYSA-N
XLogP3.60
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate?
The IUPAC name of (4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate (CID 89371537) is (4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate.
What is the SMILES notation for (4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate?
The canonical SMILES for (4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate is Cc1ccc(S(=O)(=O)OC(=O)c2ccc(OC(=O)c3ccc(O)cc3)c(F)c2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate?
The InChIKey is RWMCBEGKFRRNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FO7S/c1-13-2-9-17(10-3-13)30(26,27)29-21(25)15-6-11-19(18(22)12-15)28-20(24)14-4-7-16(23)8-5-14/h2-12,23H,1H3.
What are the key properties of (4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate?
(4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate has a molecular weight of 430.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl 3-fluoro-4-(4-hydroxybenzoyl)oxybenzoate is sourced from PubChem (CID 89371537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).