3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid

C14H13NO7S2 — CID 18788755

IUPAC3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H13NO7S2/c1-23(18,19)13-8-9(14(16)17)2-7-12(13)22-10-3-5-11(6-4-10)24(15,20)21/h2-8H,1H3,(H,16,17)(H2,15,20,21)
InChIKeyYHUOGLVVNFIRNY-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.23
Rot. Bonds5

About 3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid

3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid (PubChem CID 18788755) has the molecular formula C14H13NO7S2 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid
PubChem CID18788755
Molecular FormulaC14H13NO7S2
Molecular Weight371.39 g/mol
Exact Mass371.01
IUPAC Name3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H13NO7S2/c1-23(18,19)13-8-9(14(16)17)2-7-12(13)22-10-3-5-11(6-4-10)24(15,20)21/h2-8H,1H3,(H,16,17)(H2,15,20,21)
InChIKeyYHUOGLVVNFIRNY-UHFFFAOYSA-N
XLogP1.23
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
CID 60987365
4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 15228000
3-chlorosulfonyl-4-phenoxybenzoic acid
CID 125468626
4-methyl-2-(4-sulfamoylphenoxy)benzoic acid
CID 61395743
3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid
CID 18788891
4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid
CID 57029198
5-(4-sulfamoylphenoxy)pyridine-3-carboxylic acid
CID 63852234
methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate
CID 23359363
4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid
CID 159148470
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 23093006
5-(4-methylsulfonylphenoxy)pyridine-3-carboxylic acid
CID 63850017

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid?
The IUPAC name of 3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid (CID 18788755) is 3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid?
The canonical SMILES for 3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid is CS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid?
The InChIKey is YHUOGLVVNFIRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7S2/c1-23(18,19)13-8-9(14(16)17)2-7-12(13)22-10-3-5-11(6-4-10)24(15,20)21/h2-8H,1H3,(H,16,17)(H2,15,20,21).
What are the key properties of 3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid?
3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid has a molecular weight of 371.39 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid is sourced from PubChem (CID 18788755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).