4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene

C16H16NO6S2- — CID 57067608

IUPAC4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene
SMILESCC(=O)c1ccc(NS(=O)[O-])c(COc2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C16H17NO6S2/c1-11(18)12-7-8-14(17-24(19)20)13(9-12)10-23-15-5-3-4-6-16(15)25(2,21)22/h3-9,17H,10H2,1-2H3,(H,19,20)/p-1
InChIKeyVPBBTJBHGQVPBR-UHFFFAOYSA-M
MW382.44 g/mol
LogP2.08
Rot. Bonds7

About 4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene

4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene (PubChem CID 57067608) has the molecular formula C16H16NO6S2- and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene.

Molecular Properties

Compound Name4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene
PubChem CID57067608
Molecular FormulaC16H16NO6S2-
Molecular Weight382.44 g/mol
Exact Mass382.04
IUPAC Name4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene
SMILESCC(=O)c1ccc(NS(=O)[O-])c(COc2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C16H17NO6S2/c1-11(18)12-7-8-14(17-24(19)20)13(9-12)10-23-15-5-3-4-6-16(15)25(2,21)22/h3-9,17H,10H2,1-2H3,(H,19,20)/p-1
InChIKeyVPBBTJBHGQVPBR-UHFFFAOYSA-M
XLogP2.08
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene
CID 57250068
4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene
CID 57298834
1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
CID 133462978
1-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]ethanone
CID 82092576
1-methylsulfonyl-2-(nitromethoxy)benzene
CID 90892555
N-(4-acetylphenyl)-2-(2-methylsulfonylphenyl)acetamide
CID 110439305
1-[4-[(2-chlorophenyl)methoxy]-3-hydroxyphenyl]ethanone
CID 10850109
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
1-(3-hydroxy-4-methylsulfonylphenyl)ethanone
CID 47003472
N-(5-acetyl-2-phenylmethoxyphenyl)-2,2-dimethylpropanamide
CID 82156316
2-(2-methylsulfonylphenoxy)ethyl methanesulfonate
CID 121418636

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene?
The IUPAC name of 4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene (CID 57067608) is 4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene.
What is the SMILES notation for 4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene?
The canonical SMILES for 4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene is CC(=O)c1ccc(NS(=O)[O-])c(COc2ccccc2S(C)(=O)=O)c1.
What is the InChIKey of 4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene?
The InChIKey is VPBBTJBHGQVPBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO6S2/c1-11(18)12-7-8-14(17-24(19)20)13(9-12)10-23-15-5-3-4-6-16(15)25(2,21)22/h3-9,17H,10H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene?
4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene has a molecular weight of 382.44 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene is sourced from PubChem (CID 57067608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).