3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid

C16H15NO8S2 — CID 87985793

IUPAC3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C)c1S(=O)(=O)NS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H15NO8S2/c1-9-6-7-13(16(20)21)10(2)14(9)27(24,25)17-26(22,23)12-5-3-4-11(8-12)15(18)19/h3-8,17H,1-2H3,(H,18,19)(H,20,21)
InChIKeyXQORNUWUJNCIDZ-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.37
Rot. Bonds6

About 3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid

3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid (PubChem CID 87985793) has the molecular formula C16H15NO8S2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid
PubChem CID87985793
Molecular FormulaC16H15NO8S2
Molecular Weight413.43 g/mol
Exact Mass413.02
IUPAC Name3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C)c1S(=O)(=O)NS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H15NO8S2/c1-9-6-7-13(16(20)21)10(2)14(9)27(24,25)17-26(22,23)12-5-3-4-11(8-12)15(18)19/h3-8,17H,1-2H3,(H,18,19)(H,20,21)
InChIKeyXQORNUWUJNCIDZ-UHFFFAOYSA-N
XLogP1.37
TPSA154.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
3-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
CID 8504645
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid
CID 43715694
3-(propylsulfamoyl)benzoic acid
CID 2442822
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid
CID 114698508
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
CID 87378552
CID 87378552
3-[(5-methyl-2-pyridinyl)sulfamoyl]benzoic acid
CID 2542050
3-ethylsulfonyl-2,4-dimethylbenzoic acid
CID 125468614
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid?
The IUPAC name of 3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid (CID 87985793) is 3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid is Cc1ccc(C(=O)O)c(C)c1S(=O)(=O)NS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid?
The InChIKey is XQORNUWUJNCIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO8S2/c1-9-6-7-13(16(20)21)10(2)14(9)27(24,25)17-26(22,23)12-5-3-4-11(8-12)15(18)19/h3-8,17H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid?
3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid has a molecular weight of 413.43 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 87985793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).