(2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate

C19H21Cl2NO3S — CID 10525822

IUPAC(2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate
SMILESCC(C)/N=C(\c1ccccc1)C(Cl)(Cl)C(OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C19H21Cl2NO3S/c1-14(2)22-17(15-10-6-4-7-11-15)19(20,21)18(25-26(3,23)24)16-12-8-5-9-13-16/h4-14,18H,1-3H3/b22-17+
InChIKeyXFYCGQHANPLJSY-OQKWZONESA-N
MW414.35 g/mol
LogP4.78
Rot. Bonds7

About (2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate

(2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate (PubChem CID 10525822) has the molecular formula C19H21Cl2NO3S and a molecular weight of 414.35 g/mol. Its IUPAC name is (2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate.

Molecular Properties

Compound Name(2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate
PubChem CID10525822
Molecular FormulaC19H21Cl2NO3S
Molecular Weight414.35 g/mol
Exact Mass413.06
IUPAC Name(2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate
SMILESCC(C)/N=C(\c1ccccc1)C(Cl)(Cl)C(OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C19H21Cl2NO3S/c1-14(2)22-17(15-10-6-4-7-11-15)19(20,21)18(25-26(3,23)24)16-12-8-5-9-13-16/h4-14,18H,1-3H3/b22-17+
InChIKeyXFYCGQHANPLJSY-OQKWZONESA-N
XLogP4.78
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-2-fluoro-1-phenyl-N-propan-2-ylethanimine
CID 102322180
[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
2,2-dichloro-3-methoxy-1,3-diphenylpropan-1-one
CID 13184442
(2-amino-2-oxo-1-phenylethyl) methanesulfonate
CID 57276683
2,2,2-trifluoro-1-phenyl-N-[(1R)-1-phenylethyl]ethanimine
CID 11323391
N-propan-2-ylbenzenecarboximidoyl chloride
CID 7131025
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
CID 87526373
phenyl 2-methylsulfonyloxy-2-phenylacetate
CID 118035163
(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate
CID 174577634
(3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate
CID 134282031
2-phenylpropane-1-sulfonic acid
CID 18989058
[(1S,2S)-2-amino-1,2-diphenylethyl] methanesulfonate
CID 101113765

Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate?
The IUPAC name of (2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate (CID 10525822) is (2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate.
What is the SMILES notation for (2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate?
The canonical SMILES for (2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate is CC(C)/N=C(\c1ccccc1)C(Cl)(Cl)C(OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of (2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate?
The InChIKey is XFYCGQHANPLJSY-OQKWZONESA-N. The full InChI is InChI=1S/C19H21Cl2NO3S/c1-14(2)22-17(15-10-6-4-7-11-15)19(20,21)18(25-26(3,23)24)16-12-8-5-9-13-16/h4-14,18H,1-3H3/b22-17+.
What are the key properties of (2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate?
(2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate has a molecular weight of 414.35 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1,3-diphenyl-3-propan-2-yliminopropyl) methanesulfonate is sourced from PubChem (CID 10525822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).