2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid

C13H17NO5S2 — CID 107295072

IUPAC2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)NCC1CCSC1
InChIInChI=1S/C13H17NO5S2/c1-8-4-11(15)10(13(16)17)5-12(8)21(18,19)14-6-9-2-3-20-7-9/h4-5,9,14-15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyXDEBAVDQHFCYSG-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.43
Rot. Bonds5

About 2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid

2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid (PubChem CID 107295072) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid
PubChem CID107295072
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)NCC1CCSC1
InChIInChI=1S/C13H17NO5S2/c1-8-4-11(15)10(13(16)17)5-12(8)21(18,19)14-6-9-2-3-20-7-9/h4-5,9,14-15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyXDEBAVDQHFCYSG-UHFFFAOYSA-N
XLogP1.43
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-Hydroxy-5-(2-mercapto-ethylsulfamoyl)-benzoic acid
CID 447400
2-Hydroxy-4-methyl-5-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29042656
2-Hydroxy-4-methyl-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225917
5-[(3,3-Difluoro-2-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 105642934
5-[(2,2-Difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 106168679
5-(2,2-Difluoroethylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 115405527
5-[2,2-Difluoroethyl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 116314388
5-(Ethylsulfamoyl)-2-hydroxybenzoic acid
CID 14490062
2-Hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid
CID 57149093
2-Hydroxy-4-methyl-5-methylsulfonylbenzoic acid
CID 57801263
Methyl 2-hydroxy-5-(3-methylidenepent-4-enylsulfamoyl)benzoate
CID 138518595
2-Hydroxy-5-(octylsulfamoyl)benzoic acid
CID 139755423

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid (CID 107295072) is 2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid is Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)NCC1CCSC1.
What is the InChIKey of 2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid?
The InChIKey is XDEBAVDQHFCYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-8-4-11(15)10(13(16)17)5-12(8)21(18,19)14-6-9-2-3-20-7-9/h4-5,9,14-15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid?
2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 107295072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).