bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate

C16H8Br2Cl2N2O4S — CID 19432323

IUPACbis(5-bromo-6-chloro-1H-indol-3-yl) sulfate
SMILESO=S(=O)(Oc1c[nH]c2cc(Cl)c(Br)cc12)Oc1c[nH]c2cc(Cl)c(Br)cc12
InChIInChI=1S/C16H8Br2Cl2N2O4S/c17-9-1-7-13(3-11(9)19)21-5-15(7)25-27(23,24)26-16-6-22-14-4-12(20)10(18)2-8(14)16/h1-6,21-22H
InChIKeyBNFDNGGIKQUWBI-UHFFFAOYSA-N
MW555.03 g/mol
LogP6.18
Rot. Bonds4

About bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate

bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate (PubChem CID 19432323) has the molecular formula C16H8Br2Cl2N2O4S and a molecular weight of 555.03 g/mol. Its IUPAC name is bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate.

Molecular Properties

Compound Namebis(5-bromo-6-chloro-1H-indol-3-yl) sulfate
PubChem CID19432323
Molecular FormulaC16H8Br2Cl2N2O4S
Molecular Weight555.03 g/mol
Exact Mass551.79
IUPAC Namebis(5-bromo-6-chloro-1H-indol-3-yl) sulfate
SMILESO=S(=O)(Oc1c[nH]c2cc(Cl)c(Br)cc12)Oc1c[nH]c2cc(Cl)c(Br)cc12
InChIInChI=1S/C16H8Br2Cl2N2O4S/c17-9-1-7-13(3-11(9)19)21-5-15(7)25-27(23,24)26-16-6-22-14-4-12(20)10(18)2-8(14)16/h1-6,21-22H
InChIKeyBNFDNGGIKQUWBI-UHFFFAOYSA-N
XLogP6.18
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.03
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-6-chloro-1H-indole-3-sulfonyl chloride
CID 135201370
5-bromo-6-chloro-1H-indole-3-sulfonic acid
CID 86698834
2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 24801955
(2S,3S,4S,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 2733775
(2S,3R,4S,5R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10156539
2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 4131401
(4-aminophenyl)methyl (5-bromo-6-chloro-1H-indol-3-yl) hydrogen phosphate
CID 11362467
5-bromo-6-chloro-1H-indol-3-ol;butanoic acid
CID 66685115
(3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium
CID 24801968
2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid
CID 166609238
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12001597
5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid
CID 66684871

Frequently Asked Questions

What is the IUPAC name of bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate?
The IUPAC name of bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate (CID 19432323) is bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate.
What is the SMILES notation for bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate?
The canonical SMILES for bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate is O=S(=O)(Oc1c[nH]c2cc(Cl)c(Br)cc12)Oc1c[nH]c2cc(Cl)c(Br)cc12.
What is the InChIKey of bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate?
The InChIKey is BNFDNGGIKQUWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2Cl2N2O4S/c17-9-1-7-13(3-11(9)19)21-5-15(7)25-27(23,24)26-16-6-22-14-4-12(20)10(18)2-8(14)16/h1-6,21-22H.
What are the key properties of bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate?
bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate has a molecular weight of 555.03 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate is sourced from PubChem (CID 19432323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).