2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate

C8H9BrO5S2 — CID 67944999

IUPAC2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate
SMILESO=S(=O)(O)OSCCOc1ccc(Br)cc1
InChIInChI=1S/C8H9BrO5S2/c9-7-1-3-8(4-2-7)13-5-6-15-14-16(10,11)12/h1-4H,5-6H2,(H,10,11,12)
InChIKeyMMTDWAVOKZMVCK-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.30
Rot. Bonds6

About 2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate

2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate (PubChem CID 67944999) has the molecular formula C8H9BrO5S2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate
PubChem CID67944999
Molecular FormulaC8H9BrO5S2
Molecular Weight329.19 g/mol
Exact Mass327.91
IUPAC Name2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate
SMILESO=S(=O)(O)OSCCOc1ccc(Br)cc1
InChIInChI=1S/C8H9BrO5S2/c9-7-1-3-8(4-2-7)13-5-6-15-14-16(10,11)12/h1-4H,5-6H2,(H,10,11,12)
InChIKeyMMTDWAVOKZMVCK-UHFFFAOYSA-N
XLogP2.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate
CID 116687437
1-bromo-4-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60733175
methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate
CID 60643410
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
1-bromo-4-[2-(4-fluorophenyl)sulfanylethoxy]benzene
CID 60623467
4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 115381908
2-(4-bromophenoxy)ethylboronic acid
CID 63701460
2-[2-(4-bromophenoxy)ethylsulfanyl]propan-1-amine
CID 66243938
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524
1-bromo-4-(2-pentylsulfanylethoxy)benzene
CID 107754232
1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene
CID 60624906
bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+)
CID 23326300

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate?
The IUPAC name of 2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate (CID 67944999) is 2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate.
What is the SMILES notation for 2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate?
The canonical SMILES for 2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate is O=S(=O)(O)OSCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate?
The InChIKey is MMTDWAVOKZMVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO5S2/c9-7-1-3-8(4-2-7)13-5-6-15-14-16(10,11)12/h1-4H,5-6H2,(H,10,11,12).
What are the key properties of 2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate?
2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate has a molecular weight of 329.19 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate is sourced from PubChem (CID 67944999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).