2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid

C31H33FO9S — CID 159317691

IUPAC2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid
SMILESCc1cc(C)c(OC(=O)c2cc(C(=O)Oc3c(C)cc(C)cc3C)cc(C(=O)OC(C)(CF)CS(=O)(=O)O)c2)c(C)c1
InChIInChI=1S/C31H33FO9S/c1-17-8-19(3)26(20(4)9-17)39-28(33)23-12-24(29(34)40-27-21(5)10-18(2)11-22(27)6)14-25(13-23)30(35)41-31(7,15-32)16-42(36,37)38/h8-14H,15-16H2,1-7H3,(H,36,37,38)
InChIKeyGDHFGKJNJYEREF-UHFFFAOYSA-N
MW600.66 g/mol
LogP5.75
Rot. Bonds9

About 2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid

2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid (PubChem CID 159317691) has the molecular formula C31H33FO9S and a molecular weight of 600.66 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid
PubChem CID159317691
Molecular FormulaC31H33FO9S
Molecular Weight600.66 g/mol
Exact Mass600.18
IUPAC Name2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid
SMILESCc1cc(C)c(OC(=O)c2cc(C(=O)Oc3c(C)cc(C)cc3C)cc(C(=O)OC(C)(CF)CS(=O)(=O)O)c2)c(C)c1
InChIInChI=1S/C31H33FO9S/c1-17-8-19(3)26(20(4)9-17)39-28(33)23-12-24(29(34)40-27-21(5)10-18(2)11-22(27)6)14-25(13-23)30(35)41-31(7,15-32)16-42(36,37)38/h8-14H,15-16H2,1-7H3,(H,36,37,38)
InChIKeyGDHFGKJNJYEREF-UHFFFAOYSA-N
XLogP5.75
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid (CID 159317691) is 2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid is Cc1cc(C)c(OC(=O)c2cc(C(=O)Oc3c(C)cc(C)cc3C)cc(C(=O)OC(C)(CF)CS(=O)(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid?
The InChIKey is GDHFGKJNJYEREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FO9S/c1-17-8-19(3)26(20(4)9-17)39-28(33)23-12-24(29(34)40-27-21(5)10-18(2)11-22(27)6)14-25(13-23)30(35)41-31(7,15-32)16-42(36,37)38/h8-14H,15-16H2,1-7H3,(H,36,37,38).
What are the key properties of 2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid?
2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid has a molecular weight of 600.66 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 159317691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).