2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid

C28H23FO9S2 — CID 168796348

IUPAC2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(OCc3ccc(F)cc3)c(C(=O)O)c(OS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C28H23FO9S2/c1-18-3-11-23(12-4-18)39(32,33)37-22-15-25(36-17-20-7-9-21(29)10-8-20)27(28(30)31)26(16-22)38-40(34,35)24-13-5-19(2)6-14-24/h3-16H,17H2,1-2H3,(H,30,31)
InChIKeyMTZJSCOQWNIQEP-UHFFFAOYSA-N
MW586.62 g/mol
LogP5.26
Rot. Bonds10

About 2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid

2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid (PubChem CID 168796348) has the molecular formula C28H23FO9S2 and a molecular weight of 586.62 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid
PubChem CID168796348
Molecular FormulaC28H23FO9S2
Molecular Weight586.62 g/mol
Exact Mass586.08
IUPAC Name2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(OCc3ccc(F)cc3)c(C(=O)O)c(OS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C28H23FO9S2/c1-18-3-11-23(12-4-18)39(32,33)37-22-15-25(36-17-20-7-9-21(29)10-8-20)27(28(30)31)26(16-22)38-40(34,35)24-13-5-19(2)6-14-24/h3-16H,17H2,1-2H3,(H,30,31)
InChIKeyMTZJSCOQWNIQEP-UHFFFAOYSA-N
XLogP5.26
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid (CID 168796348) is 2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid is Cc1ccc(S(=O)(=O)Oc2cc(OCc3ccc(F)cc3)c(C(=O)O)c(OS(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid?
The InChIKey is MTZJSCOQWNIQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FO9S2/c1-18-3-11-23(12-4-18)39(32,33)37-22-15-25(36-17-20-7-9-21(29)10-8-20)27(28(30)31)26(16-22)38-40(34,35)24-13-5-19(2)6-14-24/h3-16H,17H2,1-2H3,(H,30,31).
What are the key properties of 2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid?
2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid has a molecular weight of 586.62 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methoxy]-4,6-bis-(4-methylphenyl)sulfonyloxybenzoic acid is sourced from PubChem (CID 168796348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).