benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride

C68H70Cl6F5N5O18S4 — CID 158128282

IUPACbenzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride
SMILESCCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)O)c1F.CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)OCc2ccccc2)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)O)c1F.Nc1ccc(Cl)c(C(=O)OCc2ccccc2)c1F.Nc1ccc(Cl)cc1F.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C17H17ClFNO4S.C14H11ClFNO2.C10H11ClFNO4S.C10H12FNO4S.C8H7ClO2.C6H5ClFN.C3H7ClO2S/c1-2-10-25(22,23)20-14-9-8-13(18)15(16(14)19)17(21)24-11-12-6-4-3-5-7-12;15-10-6-7-11(17)13(16)12(10)14(18)19-8-9-4-2-1-3-5-9;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;1-2-6-17(15,16)12-8-5-3-4-7(9(8)11)10(13)14;9-8(10)11-6-7-4-2-1-3-5-7;7-4-1-2-6(9)5(8)3-4;1-2-3-7(4,5)6/h3-9,20H,2,10-11H2,1H3;1-7H,8,17H2;3-4,13H,2,5H2,1H3,(H,14,15);3-5,12H,2,6H2,1H3,(H,13,14);1-5H,6H2;1-3H,9H2;2-3H2,1H3
InChIKeyFSLKAPSMDIRIPO-UHFFFAOYSA-N
MW1681.30 g/mol
LogP17.00
Rot. Bonds24

About benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride

benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride (PubChem CID 158128282) has the molecular formula C68H70Cl6F5N5O18S4 and a molecular weight of 1681.30 g/mol. Its IUPAC name is benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride.

Molecular Properties

Compound Namebenzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride
PubChem CID158128282
Molecular FormulaC68H70Cl6F5N5O18S4
Molecular Weight1681.30 g/mol
Exact Mass1677.17
IUPAC Namebenzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride
SMILESCCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)O)c1F.CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)OCc2ccccc2)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)O)c1F.Nc1ccc(Cl)c(C(=O)OCc2ccccc2)c1F.Nc1ccc(Cl)cc1F.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C17H17ClFNO4S.C14H11ClFNO2.C10H11ClFNO4S.C10H12FNO4S.C8H7ClO2.C6H5ClFN.C3H7ClO2S/c1-2-10-25(22,23)20-14-9-8-13(18)15(16(14)19)17(21)24-11-12-6-4-3-5-7-12;15-10-6-7-11(17)13(16)12(10)14(18)19-8-9-4-2-1-3-5-9;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;1-2-6-17(15,16)12-8-5-3-4-7(9(8)11)10(13)14;9-8(10)11-6-7-4-2-1-3-5-7;7-4-1-2-6(9)5(8)3-4;1-2-3-7(4,5)6/h3-9,20H,2,10-11H2,1H3;1-7H,8,17H2;3-4,13H,2,5H2,1H3,(H,14,15);3-5,12H,2,6H2,1H3,(H,13,14);1-5H,6H2;1-3H,9H2;2-3H2,1H3
InChIKeyFSLKAPSMDIRIPO-UHFFFAOYSA-N
XLogP17.00
TPSA378.19 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001681.30
LogP ≤ 517.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride?
The IUPAC name of benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride (CID 158128282) is benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride.
What is the SMILES notation for benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride?
The canonical SMILES for benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride is CCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)O)c1F.CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)OCc2ccccc2)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)O)c1F.Nc1ccc(Cl)c(C(=O)OCc2ccccc2)c1F.Nc1ccc(Cl)cc1F.O=C(Cl)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride?
The InChIKey is FSLKAPSMDIRIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4S.C14H11ClFNO2.C10H11ClFNO4S.C10H12FNO4S.C8H7ClO2.C6H5ClFN.C3H7ClO2S/c1-2-10-25(22,23)20-14-9-8-13(18)15(16(14)19)17(21)24-11-12-6-4-3-5-7-12;15-10-6-7-11(17)13(16)12(10)14(18)19-8-9-4-2-1-3-5-9;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;1-2-6-17(15,16)12-8-5-3-4-7(9(8)11)10(13)14;9-8(10)11-6-7-4-2-1-3-5-7;7-4-1-2-6(9)5(8)3-4;1-2-3-7(4,5)6/h3-9,20H,2,10-11H2,1H3;1-7H,8,17H2;3-4,13H,2,5H2,1H3,(H,14,15);3-5,12H,2,6H2,1H3,(H,13,14);1-5H,6H2;1-3H,9H2;2-3H2,1H3.
What are the key properties of benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride?
benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride has a molecular weight of 1681.30 g/mol, XLogP of 17.00, 24 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride is sourced from PubChem (CID 158128282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).