2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate

C10H15NO8S2 — CID 174346145

IUPAC2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate
SMILESCON(OC)c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1
InChIInChI=1S/C10H15NO8S2/c1-17-11(18-2)9-4-3-5-10(8-9)20(12,13)7-6-19-21(14,15)16/h3-5,8H,6-7H2,1-2H3,(H,14,15,16)
InChIKeyDUKUUWFFVOAMFX-UHFFFAOYSA-N
MW341.36 g/mol
LogP0.21
Rot. Bonds8

About 2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate

2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 174346145) has the molecular formula C10H15NO8S2 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate
PubChem CID174346145
Molecular FormulaC10H15NO8S2
Molecular Weight341.36 g/mol
Exact Mass341.02
IUPAC Name2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate
SMILESCON(OC)c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1
InChIInChI=1S/C10H15NO8S2/c1-17-11(18-2)9-4-3-5-10(8-9)20(12,13)7-6-19-21(14,15)16/h3-5,8H,6-7H2,1-2H3,(H,14,15,16)
InChIKeyDUKUUWFFVOAMFX-UHFFFAOYSA-N
XLogP0.21
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate
CID 2734263
2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)-ethylamino]phenyl]sulfonylethyl hydrogen sulfate
CID 23405189
2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate
CID 88758775
2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
CID 88528148
1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665964
3-(2-chloroethylsulfonyl)-N,N-diethylaniline
CID 54283713
2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate
CID 54164384
2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate
CID 88707144
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 155077928
1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid
CID 90287178
propyl 3-(dimethylamino)benzenesulfonate
CID 175275570
ethane;1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665963

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate (CID 174346145) is 2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate is CON(OC)c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1.
What is the InChIKey of 2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is DUKUUWFFVOAMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO8S2/c1-17-11(18-2)9-4-3-5-10(8-9)20(12,13)7-6-19-21(14,15)16/h3-5,8H,6-7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate?
2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 341.36 g/mol, XLogP of 0.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 174346145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).