[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate

C24H25NO5S — CID 45146846

IUPAC[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
SMILESCC([NH3+])C(=O)OCC1c2ccccc2-c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H17NO2.C7H8O3S/c1-11(18)17(19)20-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-6-2-4-7(5-3-6)11(8,9)10/h2-9,11,16H,10,18H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyAIJGKGHISCUALI-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.87
Rot. Bonds4

About [1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate

[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate (PubChem CID 45146846) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is [1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
PubChem CID45146846
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
SMILESCC([NH3+])C(=O)OCC1c2ccccc2-c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H17NO2.C7H8O3S/c1-11(18)17(19)20-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-6-2-4-7(5-3-6)11(8,9)10/h2-9,11,16H,10,18H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyAIJGKGHISCUALI-UHFFFAOYSA-N
XLogP2.87
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate with MolForge

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Related Compounds

9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid
CID 157234890
sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680333
9H-fluoren-9-ylmethyl 2-amino-3-methylbutanoate
CID 4038449
bis(4-methylphenyl)methanol;9H-fluoren-9-ylmethyl N-[bis(4-methylphenyl)methyl]carbamate
CID 158360660
6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid
CID 138114577
1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87542228
sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate
CID 138114573
4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate
CID 175867245
9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate
CID 58932762
4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87298720
9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate
CID 162078252
9H-fluoren-9-ylmethyl (2R)-2-amino-3-chlorosulfonylpropanoate
CID 98105588

Frequently Asked Questions

What is the IUPAC name of [1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate?
The IUPAC name of [1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate (CID 45146846) is [1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate.
What is the SMILES notation for [1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate?
The canonical SMILES for [1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate is CC([NH3+])C(=O)OCC1c2ccccc2-c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate?
The InChIKey is AIJGKGHISCUALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2.C7H8O3S/c1-11(18)17(19)20-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-6-2-4-7(5-3-6)11(8,9)10/h2-9,11,16H,10,18H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of [1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate?
[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate has a molecular weight of 439.53 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 45146846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).