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

C10H15NO6S2 — CID 2734263

IUPAC2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate
SMILESCCNc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1
InChIInChI=1S/C10H15NO6S2/c1-2-11-9-4-3-5-10(8-9)18(12,13)7-6-17-19(14,15)16/h3-5,8,11H,2,6-7H2,1H3,(H,14,15,16)
InChIKeyBMCYONWPAXGKRH-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.71
Rot. Bonds7

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

2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 2734263) has the molecular formula C10H15NO6S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate
PubChem CID2734263
Molecular FormulaC10H15NO6S2
Molecular Weight309.37 g/mol
Exact Mass309.03
IUPAC Name2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate
SMILESCCNc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1
InChIInChI=1S/C10H15NO6S2/c1-2-11-9-4-3-5-10(8-9)18(12,13)7-6-17-19(14,15)16/h3-5,8,11H,2,6-7H2,1H3,(H,14,15,16)
InChIKeyBMCYONWPAXGKRH-UHFFFAOYSA-N
XLogP0.71
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate
CID 143307437
2-[3-(dimethoxyamino)phenyl]sulfonylethyl hydrogen sulfate
CID 174346145
2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
CID 90724436
N-ethyl-3-methylaniline;sulfuric acid
CID 161001051
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 155077928
tert-butyl N-(3-propylsulfonylphenyl)carbamate
CID 70699854
bis(N-ethylaniline);sulfuric acid
CID 172710683
N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid
CID 162312873
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
tert-butyl N-(3-butylsulfonylphenyl)carbamate
CID 70699825
bis(N-ethylaniline);sulfuric acid;dihydrate
CID 172803236
2-(3-hydrazinylphenyl)sulfonylethanol
CID 18959871

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate (CID 2734263) is 2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate is CCNc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1.
What is the InChIKey of 2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is BMCYONWPAXGKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO6S2/c1-2-11-9-4-3-5-10(8-9)18(12,13)7-6-17-19(14,15)16/h3-5,8,11H,2,6-7H2,1H3,(H,14,15,16).
What are the key properties of 2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate?
2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 309.37 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 2734263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).