[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate

C29H28F6O5S — CID 91442456

IUPAC[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C(CO)C(c1ccccc1)[C@H](COS(=O)(=O)c1ccc(C)cc1)O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F6O5S/c1-18-9-11-25(12-10-18)41(37,38)39-17-26(27(19(2)16-36)21-7-5-4-6-8-21)40-20(3)22-13-23(28(30,31)32)15-24(14-22)29(33,34)35/h4-15,20,26-27,36H,2,16-17H2,1,3H3/t20-,26+,27?/m1/s1
InChIKeySSWIHWJOXFJFTP-YNKBXLIISA-N
MW602.59 g/mol
LogP7.22
Rot. Bonds11

About [(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate

[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate (PubChem CID 91442456) has the molecular formula C29H28F6O5S and a molecular weight of 602.59 g/mol. Its IUPAC name is [(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate
PubChem CID91442456
Molecular FormulaC29H28F6O5S
Molecular Weight602.59 g/mol
Exact Mass602.16
IUPAC Name[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C(CO)C(c1ccccc1)[C@H](COS(=O)(=O)c1ccc(C)cc1)O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F6O5S/c1-18-9-11-25(12-10-18)41(37,38)39-17-26(27(19(2)16-36)21-7-5-4-6-8-21)40-20(3)22-13-23(28(30,31)32)15-24(14-22)29(33,34)35/h4-15,20,26-27,36H,2,16-17H2,1,3H3/t20-,26+,27?/m1/s1
InChIKeySSWIHWJOXFJFTP-YNKBXLIISA-N
XLogP7.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.59
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate (CID 91442456) is [(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate is C=C(CO)C(c1ccccc1)[C@H](COS(=O)(=O)c1ccc(C)cc1)O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is SSWIHWJOXFJFTP-YNKBXLIISA-N. The full InChI is InChI=1S/C29H28F6O5S/c1-18-9-11-25(12-10-18)41(37,38)39-17-26(27(19(2)16-36)21-7-5-4-6-8-21)40-20(3)22-13-23(28(30,31)32)15-24(14-22)29(33,34)35/h4-15,20,26-27,36H,2,16-17H2,1,3H3/t20-,26+,27?/m1/s1.
What are the key properties of [(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate?
[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 602.59 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(hydroxymethyl)-3-phenylpent-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 91442456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).