[5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate

C37H39F3O7S3 — CID 146344452

IUPAC[5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate
SMILESCCOS(=O)(=O)C(F)(F)C(F)CC(C)(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)Sc1ccc(C(=O)c2ccc(Sc3ccccc3)cc2)cc1
InChIInChI=1S/C37H39F3O7S3/c1-3-46-50(44,45)37(39,40)31(38)22-34(2,47-33(42)35-18-24-17-25(19-35)21-36(43,20-24)23-35)49-30-15-11-27(12-16-30)32(41)26-9-13-29(14-10-26)48-28-7-5-4-6-8-28/h4-16,24-25,31,43H,3,17-23H2,1-2H3
InChIKeyFLILIEMYLOFPFG-UHFFFAOYSA-N
MW748.91 g/mol
LogP8.44
Rot. Bonds14

About [5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate

[5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 146344452) has the molecular formula C37H39F3O7S3 and a molecular weight of 748.91 g/mol. Its IUPAC name is [5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate
PubChem CID146344452
Molecular FormulaC37H39F3O7S3
Molecular Weight748.91 g/mol
Exact Mass748.18
IUPAC Name[5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate
SMILESCCOS(=O)(=O)C(F)(F)C(F)CC(C)(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)Sc1ccc(C(=O)c2ccc(Sc3ccccc3)cc2)cc1
InChIInChI=1S/C37H39F3O7S3/c1-3-46-50(44,45)37(39,40)31(38)22-34(2,47-33(42)35-18-24-17-25(19-35)21-36(43,20-24)23-35)49-30-15-11-27(12-16-30)32(41)26-9-13-29(14-10-26)48-28-7-5-4-6-8-28/h4-16,24-25,31,43H,3,17-23H2,1-2H3
InChIKeyFLILIEMYLOFPFG-UHFFFAOYSA-N
XLogP8.44
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.91
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate (CID 146344452) is [5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate is CCOS(=O)(=O)C(F)(F)C(F)CC(C)(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)Sc1ccc(C(=O)c2ccc(Sc3ccccc3)cc2)cc1.
What is the InChIKey of [5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is FLILIEMYLOFPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3O7S3/c1-3-46-50(44,45)37(39,40)31(38)22-34(2,47-33(42)35-18-24-17-25(19-35)21-36(43,20-24)23-35)49-30-15-11-27(12-16-30)32(41)26-9-13-29(14-10-26)48-28-7-5-4-6-8-28/h4-16,24-25,31,43H,3,17-23H2,1-2H3.
What are the key properties of [5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate?
[5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 748.91 g/mol, XLogP of 8.44, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxysulfonyl-4,5,5-trifluoro-2-[4-(4-phenylsulfanylbenzoyl)phenyl]sulfanylpentan-2-yl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 146344452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).