5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid

C17H13BrO8S — CID 141070425

IUPAC5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid
SMILESO=c1c(-c2ccc(O)c(S(=O)(=O)O)c2)coc2cc(OCCBr)cc(O)c12
InChIInChI=1S/C17H13BrO8S/c18-3-4-25-10-6-13(20)16-14(7-10)26-8-11(17(16)21)9-1-2-12(19)15(5-9)27(22,23)24/h1-2,5-8,19-20H,3-4H2,(H,22,23,24)
InChIKeyVARCFTJIFBIETP-UHFFFAOYSA-N
MW457.25 g/mol
LogP2.89
Rot. Bonds5

About 5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid

5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid (PubChem CID 141070425) has the molecular formula C17H13BrO8S and a molecular weight of 457.25 g/mol. Its IUPAC name is 5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid
PubChem CID141070425
Molecular FormulaC17H13BrO8S
Molecular Weight457.25 g/mol
Exact Mass455.95
IUPAC Name5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid
SMILESO=c1c(-c2ccc(O)c(S(=O)(=O)O)c2)coc2cc(OCCBr)cc(O)c12
InChIInChI=1S/C17H13BrO8S/c18-3-4-25-10-6-13(20)16-14(7-10)26-8-11(17(16)21)9-1-2-12(19)15(5-9)27(22,23)24/h1-2,5-8,19-20H,3-4H2,(H,22,23,24)
InChIKeyVARCFTJIFBIETP-UHFFFAOYSA-N
XLogP2.89
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 141260005
3-(4-bromophenyl)-7-ethoxy-5-hydroxychromen-4-one
CID 154926299
7-[4-(diethylamino)butoxy]-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 54675067
7-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxychromen-4-one
CID 11271963
tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 67521570
5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one
CID 24971216
3-(3-chloro-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 90876444
7-(difluoromethoxy)-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 25061265
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate
CID 70687672
7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one
CID 162676067
CID 66722646
CID 66722646
3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one
CID 143775868

Frequently Asked Questions

What is the IUPAC name of 5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid?
The IUPAC name of 5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid (CID 141070425) is 5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid is O=c1c(-c2ccc(O)c(S(=O)(=O)O)c2)coc2cc(OCCBr)cc(O)c12.
What is the InChIKey of 5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid?
The InChIKey is VARCFTJIFBIETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO8S/c18-3-4-25-10-6-13(20)16-14(7-10)26-8-11(17(16)21)9-1-2-12(19)15(5-9)27(22,23)24/h1-2,5-8,19-20H,3-4H2,(H,22,23,24).
What are the key properties of 5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid?
5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid has a molecular weight of 457.25 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 141070425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).