3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid

C24H21F2NO6S — CID 18188913

IUPAC3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(CCC(=O)O)cc1)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C24H21F2NO6S/c25-24(26)33-20-3-1-2-19-22(20)17-10-6-15(13-34(27,30)31)12-18(17)23(32-19)16-8-4-14(5-9-16)7-11-21(28)29/h1-6,8-10,12,23-24H,7,11,13H2,(H,28,29)(H2,27,30,31)
InChIKeyVHVPMFUMHZZIKB-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.24
Rot. Bonds8

About 3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid

3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid (PubChem CID 18188913) has the molecular formula C24H21F2NO6S and a molecular weight of 489.50 g/mol. Its IUPAC name is 3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid
PubChem CID18188913
Molecular FormulaC24H21F2NO6S
Molecular Weight489.50 g/mol
Exact Mass489.11
IUPAC Name3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(CCC(=O)O)cc1)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C24H21F2NO6S/c25-24(26)33-20-3-1-2-19-22(20)17-10-6-15(13-34(27,30)31)12-18(17)23(32-19)16-8-4-14(5-9-16)7-11-21(28)29/h1-6,8-10,12,23-24H,7,11,13H2,(H,28,29)(H2,27,30,31)
InChIKeyVHVPMFUMHZZIKB-UHFFFAOYSA-N
XLogP4.24
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid (CID 18188913) is 3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid is NS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(CCC(=O)O)cc1)Oc1cccc(OC(F)F)c1-2.
What is the InChIKey of 3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid?
The InChIKey is VHVPMFUMHZZIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO6S/c25-24(26)33-20-3-1-2-19-22(20)17-10-6-15(13-34(27,30)31)12-18(17)23(32-19)16-8-4-14(5-9-16)7-11-21(28)29/h1-6,8-10,12,23-24H,7,11,13H2,(H,28,29)(H2,27,30,31).
What are the key properties of 3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid?
3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid has a molecular weight of 489.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid is sourced from PubChem (CID 18188913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).