[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate

C25H30FNO4S — CID 88783626

IUPAC[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate
SMILESC[C@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccccc1F.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H22FNO.C7H8O3S/c1-14(11-12-15-7-3-2-4-8-15)20-13-18(21)16-9-5-6-10-17(16)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,14,18,20-21H,11-13H2,1H3;2-5H,1H3,(H,8,9,10)/t14-,18+;/m1./s1
InChIKeySADHJVWAZXAAPN-CQZNTPMBSA-N
MW459.58 g/mol
LogP3.34
Rot. Bonds8

About [(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate

[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate (PubChem CID 88783626) has the molecular formula C25H30FNO4S and a molecular weight of 459.58 g/mol. Its IUPAC name is [(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate
PubChem CID88783626
Molecular FormulaC25H30FNO4S
Molecular Weight459.58 g/mol
Exact Mass459.19
IUPAC Name[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate
SMILESC[C@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccccc1F.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H22FNO.C7H8O3S/c1-14(11-12-15-7-3-2-4-8-15)20-13-18(21)16-9-5-6-10-17(16)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,14,18,20-21H,11-13H2,1H3;2-5H,1H3,(H,8,9,10)/t14-,18+;/m1./s1
InChIKeySADHJVWAZXAAPN-CQZNTPMBSA-N
XLogP3.34
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate (CID 88783626) is [(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate is C[C@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccccc1F.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate?
The InChIKey is SADHJVWAZXAAPN-CQZNTPMBSA-N. The full InChI is InChI=1S/C18H22FNO.C7H8O3S/c1-14(11-12-15-7-3-2-4-8-15)20-13-18(21)16-9-5-6-10-17(16)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,14,18,20-21H,11-13H2,1H3;2-5H,1H3,(H,8,9,10)/t14-,18+;/m1./s1.
What are the key properties of [(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate?
[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate has a molecular weight of 459.58 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-[(2R)-4-phenylbutan-2-yl]azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 88783626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).