[(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate

C33H31F2NO4S — CID 138981026

IUPAC[(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)[C@H](/C=C/c1ccccc1)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C33H31F2NO4S/c1-24-18-21-29(22-19-24)41(38,39)40-25(2)33(34,35)30(23-20-26-12-6-3-7-13-26)36-31(27-14-8-4-9-15-27)32(37)28-16-10-5-11-17-28/h3-23,30-32,36-37H,2H2,1H3/b23-20+/t30-,31-,32+/m0/s1
InChIKeyFGVYVYYPTSVFIP-ABOLSURGSA-N
MW575.68 g/mol
LogP7.00
Rot. Bonds12

About [(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate

[(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate (PubChem CID 138981026) has the molecular formula C33H31F2NO4S and a molecular weight of 575.68 g/mol. Its IUPAC name is [(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate
PubChem CID138981026
Molecular FormulaC33H31F2NO4S
Molecular Weight575.68 g/mol
Exact Mass575.19
IUPAC Name[(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)[C@H](/C=C/c1ccccc1)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C33H31F2NO4S/c1-24-18-21-29(22-19-24)41(38,39)40-25(2)33(34,35)30(23-20-26-12-6-3-7-13-26)36-31(27-14-8-4-9-15-27)32(37)28-16-10-5-11-17-28/h3-23,30-32,36-37H,2H2,1H3/b23-20+/t30-,31-,32+/m0/s1
InChIKeyFGVYVYYPTSVFIP-ABOLSURGSA-N
XLogP7.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 57.00
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,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate (CID 138981026) is [(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate is C=C(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)[C@H](/C=C/c1ccccc1)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of [(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate?
The InChIKey is FGVYVYYPTSVFIP-ABOLSURGSA-N. The full InChI is InChI=1S/C33H31F2NO4S/c1-24-18-21-29(22-19-24)41(38,39)40-25(2)33(34,35)30(23-20-26-12-6-3-7-13-26)36-31(27-14-8-4-9-15-27)32(37)28-16-10-5-11-17-28/h3-23,30-32,36-37H,2H2,1H3/b23-20+/t30-,31-,32+/m0/s1.
What are the key properties of [(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate?
[(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate has a molecular weight of 575.68 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 138981026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).