3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid

C22H19NO6S — CID 18189442

IUPAC3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid
SMILESCOc1cccc2c1-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(C(=O)O)c1)O2
InChIInChI=1S/C22H19NO6S/c1-28-18-6-3-7-19-20(18)16-9-8-13(12-30(23,26)27)10-17(16)21(29-19)14-4-2-5-15(11-14)22(24)25/h2-11,21H,12H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyACOYXZOXSJQQSI-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.33
Rot. Bonds5

About 3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid

3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid (PubChem CID 18189442) has the molecular formula C22H19NO6S and a molecular weight of 425.46 g/mol. Its IUPAC name is 3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid
PubChem CID18189442
Molecular FormulaC22H19NO6S
Molecular Weight425.46 g/mol
Exact Mass425.09
IUPAC Name3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid
SMILESCOc1cccc2c1-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(C(=O)O)c1)O2
InChIInChI=1S/C22H19NO6S/c1-28-18-6-3-7-19-20(18)16-9-8-13(12-30(23,26)27)10-17(16)21(29-19)14-4-2-5-15(11-14)22(24)25/h2-11,21H,12H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyACOYXZOXSJQQSI-UHFFFAOYSA-N
XLogP3.33
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-methoxy-6-(4-methylphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18189177
[1-methoxy-6-(3-prop-2-enoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188579
ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate
CID 18188838
ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate
CID 18503961
[6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188574
ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate
CID 18188935
[6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18189093
3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 18189284
[6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188845
(1-acetyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide
CID 18504127
3-[3-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpropanoic acid
CID 18188986
[1-ethyl-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188547

Frequently Asked Questions

What is the IUPAC name of 3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid?
The IUPAC name of 3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid (CID 18189442) is 3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid.
What is the SMILES notation for 3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid?
The canonical SMILES for 3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid is COc1cccc2c1-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(C(=O)O)c1)O2.
What is the InChIKey of 3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid?
The InChIKey is ACOYXZOXSJQQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6S/c1-28-18-6-3-7-19-20(18)16-9-8-13(12-30(23,26)27)10-17(16)21(29-19)14-4-2-5-15(11-14)22(24)25/h2-11,21H,12H2,1H3,(H,24,25)(H2,23,26,27).
What are the key properties of 3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid?
3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid has a molecular weight of 425.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]benzoic acid is sourced from PubChem (CID 18189442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).