(1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid

C24H27NO4S — CID 18968776

IUPAC(1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OCC1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NO.C7H8O3S/c19-13-16-11-12-18(16)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16-17,19H,11-13H2;2-5H,1H3,(H,8,9,10)
InChIKeyKDENQUJGWAADKG-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.08
Rot. Bonds5

About (1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid

(1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid (PubChem CID 18968776) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is (1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid
PubChem CID18968776
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name(1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OCC1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NO.C7H8O3S/c19-13-16-11-12-18(16)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16-17,19H,11-13H2;2-5H,1H3,(H,8,9,10)
InChIKeyKDENQUJGWAADKG-UHFFFAOYSA-N
XLogP4.08
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.08
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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Related Compounds

(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
CID 57245873
benzene;4-methylbenzenesulfonic acid
CID 22637252
cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid
CID 162323448
2,2-diphenylacetic acid;4-methylbenzenesulfonic acid
CID 174514296
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)
CID 86755706
4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine
CID 129104588
4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
4-methylbenzenesulfonic acid
CID 157221593
N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide
CID 11360845
azulene;4-methylbenzenesulfonic acid
CID 172756596
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991

Frequently Asked Questions

What is the IUPAC name of (1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid?
The IUPAC name of (1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid (CID 18968776) is (1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid.
What is the SMILES notation for (1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid?
The canonical SMILES for (1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.OCC1CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid?
The InChIKey is KDENQUJGWAADKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO.C7H8O3S/c19-13-16-11-12-18(16)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16-17,19H,11-13H2;2-5H,1H3,(H,8,9,10).
What are the key properties of (1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid?
(1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid has a molecular weight of 425.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 18968776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).