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

C14H11F2NO2S — CID 82795995

IUPACmethyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(N)c(Sc2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H11F2NO2S/c1-19-14(18)8-2-5-12(17)13(6-8)20-9-3-4-10(15)11(16)7-9/h2-7H,17H2,1H3
InChIKeySCOWGSWCFCNQAP-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.48
Rot. Bonds3

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

methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate (PubChem CID 82795995) has the molecular formula C14H11F2NO2S and a molecular weight of 295.31 g/mol. Its IUPAC name is methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate
PubChem CID82795995
Molecular FormulaC14H11F2NO2S
Molecular Weight295.31 g/mol
Exact Mass295.05
IUPAC Namemethyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(N)c(Sc2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H11F2NO2S/c1-19-14(18)8-2-5-12(17)13(6-8)20-9-3-4-10(15)11(16)7-9/h2-7H,17H2,1H3
InChIKeySCOWGSWCFCNQAP-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-(3,4-diaminophenyl)sulfanylbenzoate
CID 22022418
ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate
CID 63423696
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 82779803
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate
CID 91879833
4-amino-3-(4-methoxyphenyl)sulfanyl-N-methylbenzamide
CID 63357504
methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
CID 91877532
methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate
CID 91878480
methyl 4-amino-3-[amino(iodo)methyl]benzoate
CID 118348674
methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate
CID 66628654
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate?
The IUPAC name of methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate (CID 82795995) is methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate is COC(=O)c1ccc(N)c(Sc2ccc(F)c(F)c2)c1.
What is the InChIKey of methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate?
The InChIKey is SCOWGSWCFCNQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2S/c1-19-14(18)8-2-5-12(17)13(6-8)20-9-3-4-10(15)11(16)7-9/h2-7H,17H2,1H3.
What are the key properties of methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate?
methyl 4-amino-3-(3,4-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 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate is sourced from PubChem (CID 82795995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).