2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene

C15H13Cl2NO4S — CID 57250068

IUPAC2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene
SMILESCC(=O)c1ccc(NS(=O)O)c(COc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C15H13Cl2NO4S/c1-9(19)10-5-6-14(18-23(20)21)11(7-10)8-22-15-12(16)3-2-4-13(15)17/h2-7,18H,8H2,1H3,(H,20,21)
InChIKeyVHHBXWMFSOMYQR-UHFFFAOYSA-N
MW374.25 g/mol
LogP4.32
Rot. Bonds6

About 2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene

2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene (PubChem CID 57250068) has the molecular formula C15H13Cl2NO4S and a molecular weight of 374.25 g/mol. Its IUPAC name is 2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene.

Molecular Properties

Compound Name2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene
PubChem CID57250068
Molecular FormulaC15H13Cl2NO4S
Molecular Weight374.25 g/mol
Exact Mass372.99
IUPAC Name2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene
SMILESCC(=O)c1ccc(NS(=O)O)c(COc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C15H13Cl2NO4S/c1-9(19)10-5-6-14(18-23(20)21)11(7-10)8-22-15-12(16)3-2-4-13(15)17/h2-7,18H,8H2,1H3,(H,20,21)
InChIKeyVHHBXWMFSOMYQR-UHFFFAOYSA-N
XLogP4.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene
CID 57120740
4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene
CID 57067608
1-[3-chloro-4-[(2,3-dichlorophenyl)methoxy]phenyl]ethanone
CID 107306491
1-[4-[(2-chlorophenyl)methoxy]-3-hydroxyphenyl]ethanone
CID 10850109
(5-acetyl-2-methoxyphenyl)methyl 2,3-dichlorobenzoate
CID 2693177
4-acetyl-N-[2-(2,6-dichlorophenoxy)ethyl]-N-methylbenzenesulfonamide
CID 18083392
1-[3-[(2-chloro-5-methylphenoxy)methyl]-4-methoxyphenyl]ethanone
CID 60627244
ethyl 3,5-dichloro-4-[(2-chlorophenyl)methoxy]benzoate
CID 91682734
4-[(2-amino-6-chlorophenoxy)methyl]-3-chlorobenzamide
CID 107716241
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253721
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649

Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene?
The IUPAC name of 2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene (CID 57250068) is 2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene.
What is the SMILES notation for 2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene?
The canonical SMILES for 2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene is CC(=O)c1ccc(NS(=O)O)c(COc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene?
The InChIKey is VHHBXWMFSOMYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO4S/c1-9(19)10-5-6-14(18-23(20)21)11(7-10)8-22-15-12(16)3-2-4-13(15)17/h2-7,18H,8H2,1H3,(H,20,21).
What are the key properties of 2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene?
2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene has a molecular weight of 374.25 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene is sourced from PubChem (CID 57250068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).