5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid

C12H17NO7S — CID 65314855

IUPAC5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid
SMILESCCOc1ccc(S(=O)(=O)NC(CO)CO)cc1C(=O)O
InChIInChI=1S/C12H17NO7S/c1-2-20-11-4-3-9(5-10(11)12(16)17)21(18,19)13-8(6-14)7-15/h3-5,8,13-15H,2,6-7H2,1H3,(H,16,17)
InChIKeyPKMOOWVIAFAIDS-UHFFFAOYSA-N
MW319.34 g/mol
LogP-0.58
Rot. Bonds8

About 5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid

5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid (PubChem CID 65314855) has the molecular formula C12H17NO7S and a molecular weight of 319.34 g/mol. Its IUPAC name is 5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid
PubChem CID65314855
Molecular FormulaC12H17NO7S
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC Name5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid
SMILESCCOc1ccc(S(=O)(=O)NC(CO)CO)cc1C(=O)O
InChIInChI=1S/C12H17NO7S/c1-2-20-11-4-3-9(5-10(11)12(16)17)21(18,19)13-8(6-14)7-15/h3-5,8,13-15H,2,6-7H2,1H3,(H,16,17)
InChIKeyPKMOOWVIAFAIDS-UHFFFAOYSA-N
XLogP-0.58
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 43498968
3,4-diethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501581
5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid
CID 43499085
2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43327819
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
2-ethoxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 56808508
2-ethoxy-5-(pentylsulfamoyl)benzoic acid
CID 43327811
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-methoxybenzamide
CID 65314128
2-ethoxy-5-[(2-methylpyrimidin-5-yl)sulfamoyl]benzoic acid
CID 154746500
2-chloro-5-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]benzoic acid
CID 106185797
2-ethoxy-5-[(2-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 104654511
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid
CID 6462452

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid?
The IUPAC name of 5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid (CID 65314855) is 5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid.
What is the SMILES notation for 5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid?
The canonical SMILES for 5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid is CCOc1ccc(S(=O)(=O)NC(CO)CO)cc1C(=O)O.
What is the InChIKey of 5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid?
The InChIKey is PKMOOWVIAFAIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7S/c1-2-20-11-4-3-9(5-10(11)12(16)17)21(18,19)13-8(6-14)7-15/h3-5,8,13-15H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid?
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid has a molecular weight of 319.34 g/mol, XLogP of -0.58, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid is sourced from PubChem (CID 65314855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).