5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene

C15H12BrCl2NO6S — CID 166666184

IUPAC5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene
SMILESCOC(=O)CN(c1cc(Oc2c(Cl)cc(Br)cc2Cl)ccc1O)S(=O)O
InChIInChI=1S/C15H12BrCl2NO6S/c1-24-14(21)7-19(26(22)23)12-6-9(2-3-13(12)20)25-15-10(17)4-8(16)5-11(15)18/h2-6,20H,7H2,1H3,(H,22,23)
InChIKeyICHXBXYEXRGTQY-UHFFFAOYSA-N
MW485.14 g/mol
LogP4.37
Rot. Bonds6

About 5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene

5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene (PubChem CID 166666184) has the molecular formula C15H12BrCl2NO6S and a molecular weight of 485.14 g/mol. Its IUPAC name is 5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene.

Molecular Properties

Compound Name5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene
PubChem CID166666184
Molecular FormulaC15H12BrCl2NO6S
Molecular Weight485.14 g/mol
Exact Mass482.89
IUPAC Name5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene
SMILESCOC(=O)CN(c1cc(Oc2c(Cl)cc(Br)cc2Cl)ccc1O)S(=O)O
InChIInChI=1S/C15H12BrCl2NO6S/c1-24-14(21)7-19(26(22)23)12-6-9(2-3-13(12)20)25-15-10(17)4-8(16)5-11(15)18/h2-6,20H,7H2,1H3,(H,22,23)
InChIKeyICHXBXYEXRGTQY-UHFFFAOYSA-N
XLogP4.37
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.14
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene
CID 166666238
5-(4-bromo-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxybenzamide
CID 162457633
5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate
CID 162457630
2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid
CID 87495450
5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide
CID 161337015
(4-bromo-2,6-dichlorophenyl) 2-chloroacetate
CID 87706469
methyl 2-(2,5-dibromo-3-chlorophenyl)acetate
CID 171033937
methyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]acetate
CID 39965306
5-(4-bromo-2,6-dichlorophenoxy)-2-methoxy-N-(oxolan-3-yl)benzamide
CID 166666185
methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
CID 11756696
N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide
CID 129210822
methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate
CID 142657581

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene?
The IUPAC name of 5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene (CID 166666184) is 5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene.
What is the SMILES notation for 5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene?
The canonical SMILES for 5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene is COC(=O)CN(c1cc(Oc2c(Cl)cc(Br)cc2Cl)ccc1O)S(=O)O.
What is the InChIKey of 5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene?
The InChIKey is ICHXBXYEXRGTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2NO6S/c1-24-14(21)7-19(26(22)23)12-6-9(2-3-13(12)20)25-15-10(17)4-8(16)5-11(15)18/h2-6,20H,7H2,1H3,(H,22,23).
What are the key properties of 5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene?
5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene has a molecular weight of 485.14 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene is sourced from PubChem (CID 166666184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).