5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid

C12H17NO7S — CID 107848139

IUPAC5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1C(=O)O
InChIInChI=1S/C12H17NO7S/c1-8-2-3-9(4-10(8)11(17)18)21(19,20)13-12(5-14,6-15)7-16/h2-4,13-16H,5-7H2,1H3,(H,17,18)
InChIKeyDKOIKOCWHQHDKP-UHFFFAOYSA-N
MW319.34 g/mol
LogP-1.31
Rot. Bonds7

About 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid

5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 107848139) has the molecular formula C12H17NO7S and a molecular weight of 319.34 g/mol. Its IUPAC name is 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid
PubChem CID107848139
Molecular FormulaC12H17NO7S
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC Name5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1C(=O)O
InChIInChI=1S/C12H17NO7S/c1-8-2-3-9(4-10(8)11(17)18)21(19,20)13-12(5-14,6-15)7-16/h2-4,13-16H,5-7H2,1H3,(H,17,18)
InChIKeyDKOIKOCWHQHDKP-UHFFFAOYSA-N
XLogP-1.31
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
5-[(3-amino-3-oxopropyl)sulfamoyl]-2-methylbenzoic acid
CID 43553454
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-2-methylbenzamide
CID 63888193
2-methyl-5-[(1-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 114099289
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
5-(cyclohexylmethylsulfamoyl)-2-methylbenzoic acid
CID 43238144
5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 61403539
5-(2-carbamoyloxyethylsulfamoyl)-2-methylbenzoic acid
CID 83202818

Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid (CID 107848139) is 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1C(=O)O.
What is the InChIKey of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is DKOIKOCWHQHDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7S/c1-8-2-3-9(4-10(8)11(17)18)21(19,20)13-12(5-14,6-15)7-16/h2-4,13-16H,5-7H2,1H3,(H,17,18).
What are the key properties of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid?
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.31, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 107848139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).