[(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate

C23H21F2NO4S — CID 138981019

IUPAC[(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)[C@@H](Nc1ccccc1O)c1ccccc1
InChIInChI=1S/C23H21F2NO4S/c1-16-12-14-19(15-13-16)31(28,29)30-17(2)23(24,25)22(18-8-4-3-5-9-18)26-20-10-6-7-11-21(20)27/h3-15,22,26-27H,2H2,1H3/t22-/m0/s1
InChIKeyKVHADWYQBVRIJL-QFIPXVFZSA-N
MW445.49 g/mol
LogP5.41
Rot. Bonds8

About [(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate

[(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 138981019) has the molecular formula C23H21F2NO4S and a molecular weight of 445.49 g/mol. Its IUPAC name is [(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
PubChem CID138981019
Molecular FormulaC23H21F2NO4S
Molecular Weight445.49 g/mol
Exact Mass445.12
IUPAC Name[(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)[C@@H](Nc1ccccc1O)c1ccccc1
InChIInChI=1S/C23H21F2NO4S/c1-16-12-14-19(15-13-16)31(28,29)30-17(2)23(24,25)22(18-8-4-3-5-9-18)26-20-10-6-7-11-21(20)27/h3-15,22,26-27H,2H2,1H3/t22-/m0/s1
InChIKeyKVHADWYQBVRIJL-QFIPXVFZSA-N
XLogP5.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate (CID 138981019) is [(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate is C=C(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)[C@@H](Nc1ccccc1O)c1ccccc1.
What is the InChIKey of [(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is KVHADWYQBVRIJL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21F2NO4S/c1-16-12-14-19(15-13-16)31(28,29)30-17(2)23(24,25)22(18-8-4-3-5-9-18)26-20-10-6-7-11-21(20)27/h3-15,22,26-27H,2H2,1H3/t22-/m0/s1.
What are the key properties of [(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate?
[(4S)-3,3-difluoro-4-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 445.49 g/mol, XLogP of 5.41, 8 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-(2-hydroxyanilino)-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 138981019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).