3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid

C12H17NO5S — CID 43498960

IUPAC3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
SMILESCCC(CO)NS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-2-11(7-14)13-19(17,18)8-9-4-3-5-10(6-9)12(15)16/h3-6,11,13-14H,2,7-8H2,1H3,(H,15,16)
InChIKeyVLGAZPVYJVSFFQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.58
Rot. Bonds7

About 3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid

3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid (PubChem CID 43498960) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
PubChem CID43498960
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
SMILESCCC(CO)NS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-2-11(7-14)13-19(17,18)8-9-4-3-5-10(6-9)12(15)16/h3-6,11,13-14H,2,7-8H2,1H3,(H,15,16)
InChIKeyVLGAZPVYJVSFFQ-UHFFFAOYSA-N
XLogP0.58
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate
CID 115755172
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3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
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3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid
CID 113480815
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid
CID 43173275
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
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4-(hexan-3-ylsulfamoylmethyl)benzoic acid
CID 62119651

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid?
The IUPAC name of 3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid (CID 43498960) is 3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid is CCC(CO)NS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid?
The InChIKey is VLGAZPVYJVSFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-2-11(7-14)13-19(17,18)8-9-4-3-5-10(6-9)12(15)16/h3-6,11,13-14H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid?
3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 43498960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).