sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate

C31H42FIN3NaO6S3 — CID 157470138

IUPACsodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate
SMILESC.CCOC(=O)c1cc(I)c(N)cc1SC.CCOC(=O)c1ccc(N)cc1F.CCOC(=O)c1ccc(N)cc1SC.C[S-].[Na+]
InChIInChI=1S/C10H12INO2S.C10H13NO2S.C9H10FNO2.CH4S.CH4.Na/c1-3-14-10(13)6-4-7(11)8(12)5-9(6)15-2;1-3-13-10(12)8-5-4-7(11)6-9(8)14-2;1-2-13-9(12)7-4-3-6(11)5-8(7)10;1-2;;/h4-5H,3,12H2,1-2H3;4-6H,3,11H2,1-2H3;3-5H,2,11H2,1H3;2H,1H3;1H4;/q;;;;;+1/p-1
InChIKeyBUXYWAWTNOPMOX-UHFFFAOYSA-M
MW817.78 g/mol
LogP4.33
Rot. Bonds8

About sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate

sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate (PubChem CID 157470138) has the molecular formula C31H42FIN3NaO6S3 and a molecular weight of 817.78 g/mol. Its IUPAC name is sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate.

Molecular Properties

Compound Namesodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate
PubChem CID157470138
Molecular FormulaC31H42FIN3NaO6S3
Molecular Weight817.78 g/mol
Exact Mass817.12
IUPAC Namesodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate
SMILESC.CCOC(=O)c1cc(I)c(N)cc1SC.CCOC(=O)c1ccc(N)cc1F.CCOC(=O)c1ccc(N)cc1SC.C[S-].[Na+]
InChIInChI=1S/C10H12INO2S.C10H13NO2S.C9H10FNO2.CH4S.CH4.Na/c1-3-14-10(13)6-4-7(11)8(12)5-9(6)15-2;1-3-13-10(12)8-5-4-7(11)6-9(8)14-2;1-2-13-9(12)7-4-3-6(11)5-8(7)10;1-2;;/h4-5H,3,12H2,1-2H3;4-6H,3,11H2,1-2H3;3-5H,2,11H2,1H3;2H,1H3;1H4;/q;;;;;+1/p-1
InChIKeyBUXYWAWTNOPMOX-UHFFFAOYSA-M
XLogP4.33
TPSA156.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.78
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate
CID 159041739
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate
CID 131732709
nonyl 4-amino-2-fluorobenzoate
CID 63450769
2-propoxyethyl 4-amino-2-fluorobenzoate
CID 55231855
3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate
CID 113337903
ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate
CID 139415474
2-(4-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64661191
ethyl 2-amino-4-fluoro-5-(4-fluorophenyl)sulfanylbenzoate
CID 63423428
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
1-(4-amino-2-fluorophenyl)ethanone
CID 14621110

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate?
The IUPAC name of sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate (CID 157470138) is sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate.
What is the SMILES notation for sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate?
The canonical SMILES for sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate is C.CCOC(=O)c1cc(I)c(N)cc1SC.CCOC(=O)c1ccc(N)cc1F.CCOC(=O)c1ccc(N)cc1SC.C[S-].[Na+].
What is the InChIKey of sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate?
The InChIKey is BUXYWAWTNOPMOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12INO2S.C10H13NO2S.C9H10FNO2.CH4S.CH4.Na/c1-3-14-10(13)6-4-7(11)8(12)5-9(6)15-2;1-3-13-10(12)8-5-4-7(11)6-9(8)14-2;1-2-13-9(12)7-4-3-6(11)5-8(7)10;1-2;;/h4-5H,3,12H2,1-2H3;4-6H,3,11H2,1-2H3;3-5H,2,11H2,1H3;2H,1H3;1H4;/q;;;;;+1/p-1.
What are the key properties of sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate?
sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate has a molecular weight of 817.78 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate is sourced from PubChem (CID 157470138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).