[(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate

C31H29F2NO4S — CID 138981023

IUPAC[(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)[C@@H](N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29F2NO4S/c1-22-18-20-27(21-19-22)39(36,37)38-23(2)31(32,33)30(26-16-10-5-11-17-26)34-28(24-12-6-3-7-13-24)29(35)25-14-8-4-9-15-25/h3-21,28-30,34-35H,2H2,1H3/t28-,29+,30-/m0/s1
InChIKeyWFNQEOAMNSVTFG-JBOQNHBVSA-N
MW549.64 g/mol
LogP6.66
Rot. Bonds11

About [(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate

[(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 138981023) has the molecular formula C31H29F2NO4S and a molecular weight of 549.64 g/mol. Its IUPAC name is [(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
PubChem CID138981023
Molecular FormulaC31H29F2NO4S
Molecular Weight549.64 g/mol
Exact Mass549.18
IUPAC Name[(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)[C@@H](N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29F2NO4S/c1-22-18-20-27(21-19-22)39(36,37)38-23(2)31(32,33)30(26-16-10-5-11-17-26)34-28(24-12-6-3-7-13-24)29(35)25-14-8-4-9-15-25/h3-21,28-30,34-35H,2H2,1H3/t28-,29+,30-/m0/s1
InChIKeyWFNQEOAMNSVTFG-JBOQNHBVSA-N
XLogP6.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate (CID 138981023) is [(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate is C=C(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)[C@@H](N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is WFNQEOAMNSVTFG-JBOQNHBVSA-N. The full InChI is InChI=1S/C31H29F2NO4S/c1-22-18-20-27(21-19-22)39(36,37)38-23(2)31(32,33)30(26-16-10-5-11-17-26)34-28(24-12-6-3-7-13-24)29(35)25-14-8-4-9-15-25/h3-21,28-30,34-35H,2H2,1H3/t28-,29+,30-/m0/s1.
What are the key properties of [(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate?
[(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 549.64 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 138981023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).