2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid

C20H33NO9S — CID 175335450

IUPAC2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCOCCOCCONOC(=O)C(C)(C)C)c1
InChIInChI=1S/C20H33NO9S/c1-16-5-6-18(31(23,24)25)17(15-16)7-8-26-9-10-27-11-12-28-13-14-29-21-30-19(22)20(2,3)4/h5-6,15,21H,7-14H2,1-4H3,(H,23,24,25)
InChIKeyNNQFSPAVDWTLKE-UHFFFAOYSA-N
MW463.55 g/mol
LogP1.86
Rot. Bonds15

About 2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid

2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid (PubChem CID 175335450) has the molecular formula C20H33NO9S and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
PubChem CID175335450
Molecular FormulaC20H33NO9S
Molecular Weight463.55 g/mol
Exact Mass463.19
IUPAC Name2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCOCCOCCONOC(=O)C(C)(C)C)c1
InChIInChI=1S/C20H33NO9S/c1-16-5-6-18(31(23,24)25)17(15-16)7-8-26-9-10-27-11-12-28-13-14-29-21-30-19(22)20(2,3)4/h5-6,15,21H,7-14H2,1-4H3,(H,23,24,25)
InChIKeyNNQFSPAVDWTLKE-UHFFFAOYSA-N
XLogP1.86
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 163510455
4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
CID 87200037
2-[2-[2-(1-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 175497204
4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
CID 175345201
4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid
CID 123260250
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
CID 56639315
4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid
CID 54406005
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid (CID 175335450) is 2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCOCCOCCOCCONOC(=O)C(C)(C)C)c1.
What is the InChIKey of 2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid?
The InChIKey is NNQFSPAVDWTLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO9S/c1-16-5-6-18(31(23,24)25)17(15-16)7-8-26-9-10-27-11-12-28-13-14-29-21-30-19(22)20(2,3)4/h5-6,15,21H,7-14H2,1-4H3,(H,23,24,25).
What are the key properties of 2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid?
2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 463.55 g/mol, XLogP of 1.86, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 175335450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).