2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate

C10H15NO8S2 — CID 88758775

IUPAC2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate
SMILESCOc1cc(S(=O)(=O)CCOS(=O)(=O)O)cc(OC)c1N
InChIInChI=1S/C10H15NO8S2/c1-17-8-5-7(6-9(18-2)10(8)11)20(12,13)4-3-19-21(14,15)16/h5-6H,3-4,11H2,1-2H3,(H,14,15,16)
InChIKeyPXLNVKKADSMYNY-UHFFFAOYSA-N
MW341.36 g/mol
LogP-0.12
Rot. Bonds7

About 2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate

2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate (PubChem CID 88758775) has the molecular formula C10H15NO8S2 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate
PubChem CID88758775
Molecular FormulaC10H15NO8S2
Molecular Weight341.36 g/mol
Exact Mass341.02
IUPAC Name2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate
SMILESCOc1cc(S(=O)(=O)CCOS(=O)(=O)O)cc(OC)c1N
InChIInChI=1S/C10H15NO8S2/c1-17-8-5-7(6-9(18-2)10(8)11)20(12,13)4-3-19-21(14,15)16/h5-6H,3-4,11H2,1-2H3,(H,14,15,16)
InChIKeyPXLNVKKADSMYNY-UHFFFAOYSA-N
XLogP-0.12
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene
CID 19869410
2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate
CID 174346145
7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 14670624
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137129777
2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline
CID 170945991
2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate
CID 54164384
2-methoxy-4-propylsulfonylaniline
CID 15153318
2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate
CID 88707144
2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate
CID 14273541
2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
CID 60925113
5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid
CID 43316894

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate (CID 88758775) is 2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate is COc1cc(S(=O)(=O)CCOS(=O)(=O)O)cc(OC)c1N.
What is the InChIKey of 2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate?
The InChIKey is PXLNVKKADSMYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO8S2/c1-17-8-5-7(6-9(18-2)10(8)11)20(12,13)4-3-19-21(14,15)16/h5-6H,3-4,11H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate?
2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate has a molecular weight of 341.36 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 88758775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).