2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate

C8H12N2O6S2 — CID 14273541

IUPAC2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate
SMILESNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)c(N)c1
InChIInChI=1S/C8H12N2O6S2/c9-6-1-2-8(7(10)5-6)17(11,12)4-3-16-18(13,14)15/h1-2,5H,3-4,9-10H2,(H,13,14,15)
InChIKeyJEIDSPQQTRXBOX-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.56
Rot. Bonds5

About 2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate

2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate (PubChem CID 14273541) has the molecular formula C8H12N2O6S2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate
PubChem CID14273541
Molecular FormulaC8H12N2O6S2
Molecular Weight296.33 g/mol
Exact Mass296.01
IUPAC Name2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate
SMILESNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)c(N)c1
InChIInChI=1S/C8H12N2O6S2/c9-6-1-2-8(7(10)5-6)17(11,12)4-3-16-18(13,14)15/h1-2,5H,3-4,9-10H2,(H,13,14,15)
InChIKeyJEIDSPQQTRXBOX-UHFFFAOYSA-N
XLogP-0.56
TPSA149.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 14670624
2-(2-amino-3-hydroxyphenyl)sulfonylethyl hydrogen sulfate
CID 88707144
4-amino-2-(2-methoxyethylsulfonyl)phenol
CID 121356121
4-(2-ethoxyethylsulfonyl)-3-methylaniline
CID 81192495
2-(2,4-diaminophenoxy)ethanesulfonic acid
CID 88685601
4-methylsulfonylbenzene-1,3-diamine
CID 67023137
2,4-diaminobenzenesulfonyl fluoride
CID 21409472
2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366361
3-chloro-4-(2-propoxyethylsulfonyl)aniline
CID 106460007
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline
CID 115943806
5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline
CID 81184691
sodium 2,4-diaminobenzenesulfonate
CID 23678866

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate (CID 14273541) is 2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate is Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)c(N)c1.
What is the InChIKey of 2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate?
The InChIKey is JEIDSPQQTRXBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O6S2/c9-6-1-2-8(7(10)5-6)17(11,12)4-3-16-18(13,14)15/h1-2,5H,3-4,9-10H2,(H,13,14,15).
What are the key properties of 2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate?
2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate has a molecular weight of 296.33 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 14273541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).