4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene

C20H23FNO5S- — CID 175554663

IUPAC4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene
SMILESCCCCCCOC(=O)c1ccc(F)cc1N(c1ccc(OC)cc1)S(=O)[O-]
InChIInChI=1S/C20H24FNO5S/c1-3-4-5-6-13-27-20(23)18-12-7-15(21)14-19(18)22(28(24)25)16-8-10-17(26-2)11-9-16/h7-12,14H,3-6,13H2,1-2H3,(H,24,25)/p-1
InChIKeyVLPYACBMZCMCRO-UHFFFAOYSA-M
MW408.47 g/mol
LogP4.50
Rot. Bonds10

About 4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene

4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene (PubChem CID 175554663) has the molecular formula C20H23FNO5S- and a molecular weight of 408.47 g/mol. Its IUPAC name is 4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene.

Molecular Properties

Compound Name4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene
PubChem CID175554663
Molecular FormulaC20H23FNO5S-
Molecular Weight408.47 g/mol
Exact Mass408.13
IUPAC Name4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene
SMILESCCCCCCOC(=O)c1ccc(F)cc1N(c1ccc(OC)cc1)S(=O)[O-]
InChIInChI=1S/C20H24FNO5S/c1-3-4-5-6-13-27-20(23)18-12-7-15(21)14-19(18)22(28(24)25)16-8-10-17(26-2)11-9-16/h7-12,14H,3-6,13H2,1-2H3,(H,24,25)/p-1
InChIKeyVLPYACBMZCMCRO-UHFFFAOYSA-M
XLogP4.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

icosyl 2,4-difluorobenzoate
CID 91723271
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
heptadecyl 2,5-difluorobenzoate
CID 91723296
hexyl 2-amino-5-fluorobenzoate
CID 63447240
icosyl 4-methoxybenzoate
CID 71438594
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
CID 68672154
butyl 2-bromo-5-fluorobenzoate
CID 112724264
nonyl 4-amino-2-fluorobenzoate
CID 63450769
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate
CID 19089339

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene?
The IUPAC name of 4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene (CID 175554663) is 4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene.
What is the SMILES notation for 4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene?
The canonical SMILES for 4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene is CCCCCCOC(=O)c1ccc(F)cc1N(c1ccc(OC)cc1)S(=O)[O-].
What is the InChIKey of 4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene?
The InChIKey is VLPYACBMZCMCRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24FNO5S/c1-3-4-5-6-13-27-20(23)18-12-7-15(21)14-19(18)22(28(24)25)16-8-10-17(26-2)11-9-16/h7-12,14H,3-6,13H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene?
4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene has a molecular weight of 408.47 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene is sourced from PubChem (CID 175554663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).