3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid

C86H70FN13O20S4 — CID 167579507

IUPAC3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-c2nn[nH]n2)ccc1-c1cccc(F)c1.COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-c2nn[nH]n2)ccc1-c1ccccc1.COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-c2nn[nH]n2)ccc1C1=CC=CC1.COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1C1=CC=CC1
InChIInChI=1S/C22H17FN4O5S.C22H18N4O5S.C21H18N4O5S.C21H17NO5S/c1-32-19-8-6-15(22(28)29)11-20(19)33(30,31)12-16-9-14(21-24-26-27-25-21)5-7-18(16)13-3-2-4-17(23)10-13;1-31-19-10-8-16(22(27)28)12-20(19)32(29,30)13-17-11-15(21-23-25-26-24-21)7-9-18(17)14-5-3-2-4-6-14;1-30-18-9-7-15(21(26)27)11-19(18)31(28,29)12-16-10-14(20-22-24-25-23-20)6-8-17(16)13-4-2-3-5-13;1-27-19-9-7-16(21(23)24)11-20(19)28(25,26)13-17-10-14(12-22)6-8-18(17)15-4-2-3-5-15/h2-11H,12H2,1H3,(H,28,29)(H,24,25,26,27);2-12H,13H2,1H3,(H,27,28)(H,23,24,25,26);2-4,6-11H,5,12H2,1H3,(H,26,27)(H,22,23,24,25);2-4,6-11H,5,13H2,1H3,(H,23,24)
InChIKeyGZIRDGCNFWDBGM-UHFFFAOYSA-N
MW1752.84 g/mol
LogP13.04
Rot. Bonds27

About 3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid

3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167579507) has the molecular formula C86H70FN13O20S4 and a molecular weight of 1752.84 g/mol. Its IUPAC name is 3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167579507
Molecular FormulaC86H70FN13O20S4
Molecular Weight1752.84 g/mol
Exact Mass1751.37
IUPAC Name3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-c2nn[nH]n2)ccc1-c1cccc(F)c1.COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-c2nn[nH]n2)ccc1-c1ccccc1.COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-c2nn[nH]n2)ccc1C1=CC=CC1.COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1C1=CC=CC1
InChIInChI=1S/C22H17FN4O5S.C22H18N4O5S.C21H18N4O5S.C21H17NO5S/c1-32-19-8-6-15(22(28)29)11-20(19)33(30,31)12-16-9-14(21-24-26-27-25-21)5-7-18(16)13-3-2-4-17(23)10-13;1-31-19-10-8-16(22(27)28)12-20(19)32(29,30)13-17-11-15(21-23-25-26-24-21)7-9-18(17)14-5-3-2-4-6-14;1-30-18-9-7-15(21(26)27)11-19(18)31(28,29)12-16-10-14(20-22-24-25-23-20)6-8-17(16)13-4-2-3-5-13;1-27-19-9-7-16(21(23)24)11-20(19)28(25,26)13-17-10-14(12-22)6-8-18(17)15-4-2-3-5-15/h2-11H,12H2,1H3,(H,28,29)(H,24,25,26,27);2-12H,13H2,1H3,(H,27,28)(H,23,24,25,26);2-4,6-11H,5,12H2,1H3,(H,26,27)(H,22,23,24,25);2-4,6-11H,5,13H2,1H3,(H,23,24)
InChIKeyGZIRDGCNFWDBGM-UHFFFAOYSA-N
XLogP13.04
TPSA509.85 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001752.84
LogP ≤ 513.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Analyze 3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid (CID 167579507) is 3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-c2nn[nH]n2)ccc1-c1cccc(F)c1.COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-c2nn[nH]n2)ccc1-c1ccccc1.COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-c2nn[nH]n2)ccc1C1=CC=CC1.COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1C1=CC=CC1.
What is the InChIKey of 3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is GZIRDGCNFWDBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O5S.C22H18N4O5S.C21H18N4O5S.C21H17NO5S/c1-32-19-8-6-15(22(28)29)11-20(19)33(30,31)12-16-9-14(21-24-26-27-25-21)5-7-18(16)13-3-2-4-17(23)10-13;1-31-19-10-8-16(22(27)28)12-20(19)32(29,30)13-17-11-15(21-23-25-26-24-21)7-9-18(17)14-5-3-2-4-6-14;1-30-18-9-7-15(21(26)27)11-19(18)31(28,29)12-16-10-14(20-22-24-25-23-20)6-8-17(16)13-4-2-3-5-13;1-27-19-9-7-16(21(23)24)11-20(19)28(25,26)13-17-10-14(12-22)6-8-18(17)15-4-2-3-5-15/h2-11H,12H2,1H3,(H,28,29)(H,24,25,26,27);2-12H,13H2,1H3,(H,27,28)(H,23,24,25,26);2-4,6-11H,5,12H2,1H3,(H,26,27)(H,22,23,24,25);2-4,6-11H,5,13H2,1H3,(H,23,24).
What are the key properties of 3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1752.84 g/mol, XLogP of 13.04, 27 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167579507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).