[4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid

C17H19NO6S — CID 175476088

IUPAC[4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid
SMILESCS(=O)(=O)Oc1ccc(CCC(N)=O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H13NO4S.C7H6O2/c1-16(13,14)15-9-5-2-8(3-6-9)4-7-10(11)12;8-7(9)6-4-2-1-3-5-6/h2-3,5-6H,4,7H2,1H3,(H2,11,12);1-5H,(H,8,9)
InChIKeyXPKDBMUMGOFNIB-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.83
Rot. Bonds6

About [4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid

[4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid (PubChem CID 175476088) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is [4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid.

Molecular Properties

Compound Name[4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid
PubChem CID175476088
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name[4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid
SMILESCS(=O)(=O)Oc1ccc(CCC(N)=O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H13NO4S.C7H6O2/c1-16(13,14)15-9-5-2-8(3-6-9)4-7-10(11)12;8-7(9)6-4-2-1-3-5-6/h2-3,5-6H,4,7H2,1H3,(H2,11,12);1-5H,(H,8,9)
InChIKeyXPKDBMUMGOFNIB-UHFFFAOYSA-N
XLogP1.83
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.83
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-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid
CID 175476090
carbonic acid;3-phenylpropanamide
CID 174965682
3-[4-(3-amino-3-oxopropyl)phenyl]propanamide
CID 102388205
3-[4-[(4-phenacyloxyphenyl)methoxy]phenyl]propanamide
CID 66685338
carbanide;3-phenylpropanamide;yttrium
CID 160557542
[4-(2-sulfanylethyl)phenyl] methanesulfonate
CID 86650297
2-[4-(3-amino-3-oxopropyl)phenoxy]acetic acid
CID 170185856
3-(4-ethoxyphenyl)propanamide;hydrochloride
CID 172679140
2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid
CID 161255029
[4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate
CID 23159376
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate
CID 142840063

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid?
The IUPAC name of [4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid (CID 175476088) is [4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid.
What is the SMILES notation for [4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid?
The canonical SMILES for [4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid is CS(=O)(=O)Oc1ccc(CCC(N)=O)cc1.O=C(O)c1ccccc1.
What is the InChIKey of [4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid?
The InChIKey is XPKDBMUMGOFNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S.C7H6O2/c1-16(13,14)15-9-5-2-8(3-6-9)4-7-10(11)12;8-7(9)6-4-2-1-3-5-6/h2-3,5-6H,4,7H2,1H3,(H2,11,12);1-5H,(H,8,9).
What are the key properties of [4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid?
[4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid has a molecular weight of 365.41 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid is sourced from PubChem (CID 175476088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).