[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate

C16H17NO4S — CID 87297484

IUPAC[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C)C(N)=O)cc2)cc1
InChIInChI=1S/C16H17NO4S/c1-11-3-9-15(10-4-11)22(19,20)21-14-7-5-13(6-8-14)12(2)16(17)18/h3-10,12H,1-2H3,(H2,17,18)
InChIKeyYLVXZGRLOJBBCA-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.35
Rot. Bonds5

About [4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate

[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 87297484) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID87297484
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C)C(N)=O)cc2)cc1
InChIInChI=1S/C16H17NO4S/c1-11-3-9-15(10-4-11)22(19,20)21-14-7-5-13(6-8-14)12(2)16(17)18/h3-10,12H,1-2H3,(H2,17,18)
InChIKeyYLVXZGRLOJBBCA-UHFFFAOYSA-N
XLogP2.35
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296864
[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 102123720
2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid
CID 23034522
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate
CID 87298443
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723
[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 102414473
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696

Frequently Asked Questions

What is the IUPAC name of [4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate (CID 87297484) is [4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(C)C(N)=O)cc2)cc1.
What is the InChIKey of [4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is YLVXZGRLOJBBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11-3-9-15(10-4-11)22(19,20)21-14-7-5-13(6-8-14)12(2)16(17)18/h3-10,12H,1-2H3,(H2,17,18).
What are the key properties of [4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate?
[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 319.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87297484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).