2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate

C8H11NO7S2 — CID 88707144

IUPAC2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate
SMILESNc1c(O)cccc1S(=O)(=O)CCOS(=O)(=O)O
InChIInChI=1S/C8H11NO7S2/c9-8-6(10)2-1-3-7(8)17(11,12)5-4-16-18(13,14)15/h1-3,10H,4-5,9H2,(H,13,14,15)
InChIKeyZCEXRFDKEMJHLK-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.43
Rot. Bonds5

About 2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate

2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate (PubChem CID 88707144) has the molecular formula C8H11NO7S2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate
PubChem CID88707144
Molecular FormulaC8H11NO7S2
Molecular Weight297.31 g/mol
Exact Mass297.00
IUPAC Name2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate
SMILESNc1c(O)cccc1S(=O)(=O)CCOS(=O)(=O)O
InChIInChI=1S/C8H11NO7S2/c9-8-6(10)2-1-3-7(8)17(11,12)5-4-16-18(13,14)15/h1-3,10H,4-5,9H2,(H,13,14,15)
InChIKeyZCEXRFDKEMJHLK-UHFFFAOYSA-N
XLogP-0.43
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate
CID 88778942
2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate
CID 14273541
3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid
CID 54173827
2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate
CID 2734263
2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate
CID 88758775
2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366241
2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate
CID 174346145
2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate
CID 54164384
7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 14670624
3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
CID 155608084
6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135755784
4-amino-2-(2-methoxyethylsulfonyl)phenol
CID 121356121

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate (CID 88707144) is 2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate is Nc1c(O)cccc1S(=O)(=O)CCOS(=O)(=O)O.
What is the InChIKey of 2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate?
The InChIKey is ZCEXRFDKEMJHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO7S2/c9-8-6(10)2-1-3-7(8)17(11,12)5-4-16-18(13,14)15/h1-3,10H,4-5,9H2,(H,13,14,15).
What are the key properties of 2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate?
2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate has a molecular weight of 297.31 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 88707144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).