3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid

C12H17NO6S — CID 63743669

IUPAC3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)N(CCO)CCO
InChIInChI=1S/C12H17NO6S/c1-9-10(12(16)17)3-2-4-11(9)20(18,19)13(5-7-14)6-8-15/h2-4,14-15H,5-8H2,1H3,(H,16,17)
InChIKeyFLHYDFBUFQPFMP-UHFFFAOYSA-N
MW303.34 g/mol
LogP-0.33
Rot. Bonds7

About 3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid

3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 63743669) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID63743669
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)N(CCO)CCO
InChIInChI=1S/C12H17NO6S/c1-9-10(12(16)17)3-2-4-11(9)20(18,19)13(5-7-14)6-8-15/h2-4,14-15H,5-8H2,1H3,(H,16,17)
InChIKeyFLHYDFBUFQPFMP-UHFFFAOYSA-N
XLogP-0.33
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dipropylsulfamoyl)-2-methylbenzoic acid
CID 63742799
2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 60951844
3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid
CID 63742974
3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid
CID 63742983
2-hydroxy-N,N-bis(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 67865107
2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 63742981
3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid
CID 103338546
3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 63742310
3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743647
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81444540
ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid
CID 174724266
3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 64512018

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid (CID 63743669) is 3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)N(CCO)CCO.
What is the InChIKey of 3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is FLHYDFBUFQPFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-9-10(12(16)17)3-2-4-11(9)20(18,19)13(5-7-14)6-8-15/h2-4,14-15H,5-8H2,1H3,(H,16,17).
What are the key properties of 3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid?
3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 303.34 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 63743669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).