(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane

C10H17NO6S2 — CID 174344556

IUPAC(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane
SMILESCCS(=O)(=O)CC.Nc1cccc(OS(=O)(=O)O)c1
InChIInChI=1S/C6H7NO4S.C4H10O2S/c7-5-2-1-3-6(4-5)11-12(8,9)10;1-3-7(5,6)4-2/h1-4H,7H2,(H,8,9,10);3-4H2,1-2H3
InChIKeyIPFSVUCBIOGREC-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.89
Rot. Bonds4

About (3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane

(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane (PubChem CID 174344556) has the molecular formula C10H17NO6S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane.

Molecular Properties

Compound Name(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane
PubChem CID174344556
Molecular FormulaC10H17NO6S2
Molecular Weight311.38 g/mol
Exact Mass311.05
IUPAC Name(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane
SMILESCCS(=O)(=O)CC.Nc1cccc(OS(=O)(=O)O)c1
InChIInChI=1S/C6H7NO4S.C4H10O2S/c7-5-2-1-3-6(4-5)11-12(8,9)10;1-3-7(5,6)4-2/h1-4H,7H2,(H,8,9,10);3-4H2,1-2H3
InChIKeyIPFSVUCBIOGREC-UHFFFAOYSA-N
XLogP0.89
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3-ethylphenyl) hydrogen sulfate
CID 86290012
(3-aminophenyl) bromomethanesulfonate
CID 154200053
3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
CID 63658125
1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one
CID 82182930
3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate
CID 175468408
ethane-1,2-diamine;phenyl hydrogen sulfate
CID 70504124
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
2-(3-aminophenoxy)butanamide
CID 62901524
3-(2-ethylsulfonylethylsulfonyl)aniline
CID 81180203
2-[2-(3-aminophenoxy)ethylsulfonyl]acetamide
CID 82182921
methyl 2-(3-aminophenoxy)butanoate
CID 18433398
(3-aminophenyl) 2-fluorobenzenesulfonate
CID 139996801

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane?
The IUPAC name of (3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane (CID 174344556) is (3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane.
What is the SMILES notation for (3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane?
The canonical SMILES for (3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane is CCS(=O)(=O)CC.Nc1cccc(OS(=O)(=O)O)c1.
What is the InChIKey of (3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane?
The InChIKey is IPFSVUCBIOGREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4S.C4H10O2S/c7-5-2-1-3-6(4-5)11-12(8,9)10;1-3-7(5,6)4-2/h1-4H,7H2,(H,8,9,10);3-4H2,1-2H3.
What are the key properties of (3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane?
(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane has a molecular weight of 311.38 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane is sourced from PubChem (CID 174344556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).