[4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid

C17H19NO6S — CID 175476090

IUPAC[4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid
SMILESCC(C(N)=O)c1ccc(OS(C)(=O)=O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H13NO4S.C7H6O2/c1-7(10(11)12)8-3-5-9(6-4-8)15-16(2,13)14;8-7(9)6-4-2-1-3-5-6/h3-7H,1-2H3,(H2,11,12);1-5H,(H,8,9)
InChIKeyAFOSZTAYIBRCHD-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.00
Rot. Bonds5

About [4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid

[4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid (PubChem CID 175476090) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is [4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid.

Molecular Properties

Compound Name[4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid
PubChem CID175476090
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name[4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid
SMILESCC(C(N)=O)c1ccc(OS(C)(=O)=O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H13NO4S.C7H6O2/c1-7(10(11)12)8-3-5-9(6-4-8)15-16(2,13)14;8-7(9)6-4-2-1-3-5-6/h3-7H,1-2H3,(H2,11,12);1-5H,(H,8,9)
InChIKeyAFOSZTAYIBRCHD-UHFFFAOYSA-N
XLogP2.00
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid
CID 175476088
[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484
3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid
CID 23034431
molecular hydrogen;(2S)-2-phenylpropanamide
CID 143947719
[4-(1-aminopropan-2-yl)phenyl] methanesulfonate
CID 117330913
dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87297247
(2S)-2-[4-(benzenesulfonamido)phenyl]propanamide
CID 23653372
tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate
CID 87296889
[4-(1-methoxyethyl)phenyl] methanesulfonate
CID 87297975
[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate
CID 117334239
benzoic acid;methanamine
CID 158244769
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584

Frequently Asked Questions

What is the IUPAC name of [4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid?
The IUPAC name of [4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid (CID 175476090) is [4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid.
What is the SMILES notation for [4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid?
The canonical SMILES for [4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid is CC(C(N)=O)c1ccc(OS(C)(=O)=O)cc1.O=C(O)c1ccccc1.
What is the InChIKey of [4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid?
The InChIKey is AFOSZTAYIBRCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S.C7H6O2/c1-7(10(11)12)8-3-5-9(6-4-8)15-16(2,13)14;8-7(9)6-4-2-1-3-5-6/h3-7H,1-2H3,(H2,11,12);1-5H,(H,8,9).
What are the key properties of [4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid?
[4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid has a molecular weight of 365.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid is sourced from PubChem (CID 175476090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).