2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene

C12H17F2NO4S — CID 118095396

IUPAC2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene
SMILESCOC(OC)c1c(F)ccc(CCCNS(=O)O)c1F
InChIInChI=1S/C12H17F2NO4S/c1-18-12(19-2)10-9(13)6-5-8(11(10)14)4-3-7-15-20(16)17/h5-6,12,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyYSNGYBCLWVCROT-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.92
Rot. Bonds8

About 2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene

2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene (PubChem CID 118095396) has the molecular formula C12H17F2NO4S and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene.

Molecular Properties

Compound Name2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene
PubChem CID118095396
Molecular FormulaC12H17F2NO4S
Molecular Weight309.33 g/mol
Exact Mass309.08
IUPAC Name2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene
SMILESCOC(OC)c1c(F)ccc(CCCNS(=O)O)c1F
InChIInChI=1S/C12H17F2NO4S/c1-18-12(19-2)10-9(13)6-5-8(11(10)14)4-3-7-15-20(16)17/h5-6,12,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyYSNGYBCLWVCROT-UHFFFAOYSA-N
XLogP1.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline
CID 71282344
6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline
CID 90080451
N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide
CID 118326199
3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117364248
6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline
CID 90079991
N-(2-methoxyethyl)-2-(2,3,4-trifluorophenyl)ethanamine
CID 62965672
1-(3-methoxypropoxy)-3-(sulfinoamino)propane
CID 23002745
3-(2,4-difluoro-3-methylphenyl)propan-1-ol
CID 66733705
ethyl 2-[2,6-difluoro-3-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117404297
tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate
CID 20777475
2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
CID 89421910
2-ethyl-N-[2-(2,3,4-trifluorophenyl)ethyl]butanamide
CID 110481347

Frequently Asked Questions

What is the IUPAC name of 2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene?
The IUPAC name of 2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene (CID 118095396) is 2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene.
What is the SMILES notation for 2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene?
The canonical SMILES for 2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene is COC(OC)c1c(F)ccc(CCCNS(=O)O)c1F.
What is the InChIKey of 2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene?
The InChIKey is YSNGYBCLWVCROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO4S/c1-18-12(19-2)10-9(13)6-5-8(11(10)14)4-3-7-15-20(16)17/h5-6,12,15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene?
2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene has a molecular weight of 309.33 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)-1,3-difluoro-4-[3-(sulfinoamino)propyl]benzene is sourced from PubChem (CID 118095396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).