2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid

C13H17NO5S — CID 60920003

IUPAC2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)NCC2CCOC2)cc1
InChIInChI=1S/C13H17NO5S/c15-13(16)7-10-1-3-12(4-2-10)20(17,18)14-8-11-5-6-19-9-11/h1-4,11,14H,5-9H2,(H,15,16)
InChIKeyFHGFNNINWABKBO-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.63
Rot. Bonds6

About 2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid

2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid (PubChem CID 60920003) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid
PubChem CID60920003
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)NCC2CCOC2)cc1
InChIInChI=1S/C13H17NO5S/c15-13(16)7-10-1-3-12(4-2-10)20(17,18)14-8-11-5-6-19-9-11/h1-4,11,14H,5-9H2,(H,15,16)
InChIKeyFHGFNNINWABKBO-UHFFFAOYSA-N
XLogP0.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203502
4-amino-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61114420
4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
CID 51892056
N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320394
4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 65481629
4-acetyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320408
N-(oxolan-3-ylmethyl)-4-(propylamino)benzenesulfonamide
CID 62825077
2-[4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]acetic acid
CID 113463674
N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47203478
2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid
CID 64927594
1-cyclopropyl-4-(oxolan-3-ylmethylsulfamoyl)pyrrole-2-carboxylic acid
CID 60920665
3,4-dimethoxy-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203510

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid (CID 60920003) is 2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)(=O)NCC2CCOC2)cc1.
What is the InChIKey of 2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid?
The InChIKey is FHGFNNINWABKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c15-13(16)7-10-1-3-12(4-2-10)20(17,18)14-8-11-5-6-19-9-11/h1-4,11,14H,5-9H2,(H,15,16).
What are the key properties of 2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid?
2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid is sourced from PubChem (CID 60920003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).