tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate

C36H47NO5S — CID 4275403

IUPACtetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2)C(O)c1ccccc1
InChIInChI=1S/C36H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-42-36(39)34(35(38)28-19-14-13-15-20-28)37-43(40,41)31-23-24-33-30(27-31)26-29-21-16-17-22-32(29)33/h13-17,19-24,27,34-35,37-38H,2-12,18,25-26H2,1H3
InChIKeySICDACVOMNKYQY-UHFFFAOYSA-N
MW605.84 g/mol
LogP7.88
Rot. Bonds19

About tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate

tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate (PubChem CID 4275403) has the molecular formula C36H47NO5S and a molecular weight of 605.84 g/mol. Its IUPAC name is tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nametetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate
PubChem CID4275403
Molecular FormulaC36H47NO5S
Molecular Weight605.84 g/mol
Exact Mass605.32
IUPAC Nametetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2)C(O)c1ccccc1
InChIInChI=1S/C36H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-42-36(39)34(35(38)28-19-14-13-15-20-28)37-43(40,41)31-23-24-33-30(27-31)26-29-21-16-17-22-32(29)33/h13-17,19-24,27,34-35,37-38H,2-12,18,25-26H2,1H3
InChIKeySICDACVOMNKYQY-UHFFFAOYSA-N
XLogP7.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.84
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate?
The IUPAC name of tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate (CID 4275403) is tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate is CCCCCCCCCCCCCCOC(=O)C(NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2)C(O)c1ccccc1.
What is the InChIKey of tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate?
The InChIKey is SICDACVOMNKYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-42-36(39)34(35(38)28-19-14-13-15-20-28)37-43(40,41)31-23-24-33-30(27-31)26-29-21-16-17-22-32(29)33/h13-17,19-24,27,34-35,37-38H,2-12,18,25-26H2,1H3.
What are the key properties of tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate?
tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate has a molecular weight of 605.84 g/mol, XLogP of 7.88, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 4275403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).