2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid

C21H19NO6S — CID 21487307

IUPAC2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid
SMILESCc1ccc(Oc2cc(Oc3ccc(C)cc3)c(S(N)(=O)=O)cc2C(=O)O)cc1
InChIInChI=1S/C21H19NO6S/c1-13-3-7-15(8-4-13)27-18-12-19(28-16-9-5-14(2)6-10-16)20(29(22,25)26)11-17(18)21(23)24/h3-12H,1-2H3,(H,23,24)(H2,22,25,26)
InChIKeyNAVPIFVINDTLCO-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.23
Rot. Bonds6

About 2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid

2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid (PubChem CID 21487307) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid
PubChem CID21487307
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid
SMILESCc1ccc(Oc2cc(Oc3ccc(C)cc3)c(S(N)(=O)=O)cc2C(=O)O)cc1
InChIInChI=1S/C21H19NO6S/c1-13-3-7-15(8-4-13)27-18-12-19(28-16-9-5-14(2)6-10-16)20(29(22,25)26)11-17(18)21(23)24/h3-12H,1-2H3,(H,23,24)(H2,22,25,26)
InChIKeyNAVPIFVINDTLCO-UHFFFAOYSA-N
XLogP4.23
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid
CID 21487311
4-methyl-2-(4-sulfamoylphenoxy)benzoic acid
CID 61395743
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
2-aminooxy-5-methylbenzoic acid
CID 154678313
2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 130396430
2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862
4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid
CID 140967689
4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid
CID 21463773
2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 21487306
4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid
CID 140967698
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
2-(3,5-dimethylphenoxy)-5-methylbenzoic acid
CID 55192437

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid?
The IUPAC name of 2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid (CID 21487307) is 2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid?
The canonical SMILES for 2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid is Cc1ccc(Oc2cc(Oc3ccc(C)cc3)c(S(N)(=O)=O)cc2C(=O)O)cc1.
What is the InChIKey of 2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid?
The InChIKey is NAVPIFVINDTLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-13-3-7-15(8-4-13)27-18-12-19(28-16-9-5-14(2)6-10-16)20(29(22,25)26)11-17(18)21(23)24/h3-12H,1-2H3,(H,23,24)(H2,22,25,26).
What are the key properties of 2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid?
2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid has a molecular weight of 413.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21487307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).