1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene

C15H12BrCl2NO3S — CID 139484932

IUPAC1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene
SMILESCC(NS(=O)O)c1cc(Br)c(C(=O)c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C15H12BrCl2NO3S/c1-8(19-23(21)22)11-6-13(16)12(7-14(11)18)15(20)9-2-4-10(17)5-3-9/h2-8,19H,1H3,(H,21,22)
InChIKeyOYXDERKTYBPIOL-UHFFFAOYSA-N
MW437.14 g/mol
LogP4.77
Rot. Bonds5

About 1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene

1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene (PubChem CID 139484932) has the molecular formula C15H12BrCl2NO3S and a molecular weight of 437.14 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene
PubChem CID139484932
Molecular FormulaC15H12BrCl2NO3S
Molecular Weight437.14 g/mol
Exact Mass434.91
IUPAC Name1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene
SMILESCC(NS(=O)O)c1cc(Br)c(C(=O)c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C15H12BrCl2NO3S/c1-8(19-23(21)22)11-6-13(16)12(7-14(11)18)15(20)9-2-4-10(17)5-3-9/h2-8,19H,1H3,(H,21,22)
InChIKeyOYXDERKTYBPIOL-UHFFFAOYSA-N
XLogP4.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.14
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate
CID 139484786
[2-bromo-4-(1-bromoethyl)phenyl]-(4-chlorophenyl)methanone
CID 139493893
(4-bromo-5-chloro-2-fluorophenyl)-(4-chlorophenyl)methanone
CID 105398339
(2-bromo-5-chloro-4-methylphenyl)-(4-methylphenyl)methanone
CID 134514338
[2-bromo-4-(dibromomethyl)phenyl]-(4-chlorophenyl)methanone
CID 134514418
2-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-4-fluorobenzamide
CID 43079074
[4-bromo-6-(dibromomethyl)-3-pyridinyl]-(4-chlorophenyl)methanone
CID 139484983
4-chloro-3-(4-chlorobenzoyl)benzoyl bromide
CID 87246560
2,5-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 114370055
(2,4-dichlorophenyl)-(4-propan-2-ylphenyl)methanone
CID 43625036
(1S)-1-(2-bromo-5-chlorophenyl)-N-methylethanamine
CID 131168067
2-bromo-N-[1-(2,4-dichlorophenyl)ethyl]furan-3-carboxamide
CID 106852526

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene?
The IUPAC name of 1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene (CID 139484932) is 1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene.
What is the SMILES notation for 1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene?
The canonical SMILES for 1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene is CC(NS(=O)O)c1cc(Br)c(C(=O)c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene?
The InChIKey is OYXDERKTYBPIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2NO3S/c1-8(19-23(21)22)11-6-13(16)12(7-14(11)18)15(20)9-2-4-10(17)5-3-9/h2-8,19H,1H3,(H,21,22).
What are the key properties of 1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene?
1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene has a molecular weight of 437.14 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene is sourced from PubChem (CID 139484932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).