methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate

C14H11F2NO2S — CID 61307929

IUPACmethyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(F)cc2F)c(N)c1
InChIInChI=1S/C14H11F2NO2S/c1-19-14(18)8-2-4-13(11(17)6-8)20-12-5-3-9(15)7-10(12)16/h2-7H,17H2,1H3
InChIKeyHWWYQBFQXWOVBM-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.48
Rot. Bonds3

About methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate

methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate (PubChem CID 61307929) has the molecular formula C14H11F2NO2S and a molecular weight of 295.31 g/mol. Its IUPAC name is methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
PubChem CID61307929
Molecular FormulaC14H11F2NO2S
Molecular Weight295.31 g/mol
Exact Mass295.05
IUPAC Namemethyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(F)cc2F)c(N)c1
InChIInChI=1S/C14H11F2NO2S/c1-19-14(18)8-2-4-13(11(17)6-8)20-12-5-3-9(15)7-10(12)16/h2-7H,17H2,1H3
InChIKeyHWWYQBFQXWOVBM-UHFFFAOYSA-N
XLogP3.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(2,5-difluorophenoxy)benzoate
CID 63269620
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
5-chloro-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345451
methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448248
3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid
CID 58871989
3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide
CID 43449360
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
5-bromo-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345448
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate
CID 91879833
methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate
CID 82795995

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate?
The IUPAC name of methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate (CID 61307929) is methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate is COC(=O)c1ccc(Sc2ccc(F)cc2F)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate?
The InChIKey is HWWYQBFQXWOVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2S/c1-19-14(18)8-2-4-13(11(17)6-8)20-12-5-3-9(15)7-10(12)16/h2-7H,17H2,1H3.
What are the key properties of methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate?
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate has a molecular weight of 295.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate is sourced from PubChem (CID 61307929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).