3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid

C12H17NO7S — CID 107848248

IUPAC3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NC(CO)(CO)CO)c1
InChIInChI=1S/C12H17NO7S/c14-6-12(7-15,8-16)13-21(19,20)5-9-2-1-3-10(4-9)11(17)18/h1-4,13-16H,5-8H2,(H,17,18)
InChIKeyIMDCHXKNUZOQAH-UHFFFAOYSA-N
MW319.33 g/mol
LogP-1.48
Rot. Bonds8

About 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid (PubChem CID 107848248) has the molecular formula C12H17NO7S and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
PubChem CID107848248
Molecular FormulaC12H17NO7S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NC(CO)(CO)CO)c1
InChIInChI=1S/C12H17NO7S/c14-6-12(7-15,8-16)13-21(19,20)5-9-2-1-3-10(4-9)11(17)18/h1-4,13-16H,5-8H2,(H,17,18)
InChIKeyIMDCHXKNUZOQAH-UHFFFAOYSA-N
XLogP-1.48
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 43362532
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CID 43499122
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CID 61365990
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
CID 43498960
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
3-[(4-fluorophenyl)sulfamoylmethyl]benzoic acid
CID 43362487
3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106348589
3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid
CID 114755957

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid (CID 107848248) is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid is O=C(O)c1cccc(CS(=O)(=O)NC(CO)(CO)CO)c1.
What is the InChIKey of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid?
The InChIKey is IMDCHXKNUZOQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7S/c14-6-12(7-15,8-16)13-21(19,20)5-9-2-1-3-10(4-9)11(17)18/h1-4,13-16H,5-8H2,(H,17,18).
What are the key properties of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid?
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid has a molecular weight of 319.33 g/mol, XLogP of -1.48, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 107848248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).