2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid

C12H17NO7S — CID 171873303

IUPAC2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C(O)C(O)CCO)cc1
InChIInChI=1S/C12H17NO7S/c14-6-5-10(15)12(18)8-1-3-9(4-2-8)21(19,20)13-7-11(16)17/h1-4,10,12-15,18H,5-7H2,(H,16,17)
InChIKeyJJJHGRDWVHPGIE-UHFFFAOYSA-N
MW319.34 g/mol
LogP-1.17
Rot. Bonds8

About 2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid

2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid (PubChem CID 171873303) has the molecular formula C12H17NO7S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid
PubChem CID171873303
Molecular FormulaC12H17NO7S
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC Name2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C(O)C(O)CCO)cc1
InChIInChI=1S/C12H17NO7S/c14-6-5-10(15)12(18)8-1-3-9(4-2-8)21(19,20)13-7-11(16)17/h1-4,10,12-15,18H,5-7H2,(H,16,17)
InChIKeyJJJHGRDWVHPGIE-UHFFFAOYSA-N
XLogP-1.17
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
CID 169487948
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
2-[[4-(3-hydroxyprop-1-enyl)phenyl]sulfonylamino]acetic acid
CID 169454184
2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588445
2-[(4-pyridin-4-ylphenyl)sulfonylamino]acetic acid
CID 110454054
2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid
CID 82165197
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
2-[4-(carboxymethylsulfamoyl)phenyl]benzoic acid
CID 110454056
2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid
CID 22456362
4-(4-fluorosulfonylphenyl)-3,4-dihydroxybutanoic acid
CID 171877991
2-[[4-(1-hydroxyethyl)phenyl]sulfonylamino]-N-propan-2-ylacetamide
CID 43568111
2-[(4-butanoylphenyl)sulfonylamino]acetic acid
CID 82164610

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid (CID 171873303) is 2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(C(O)C(O)CCO)cc1.
What is the InChIKey of 2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is JJJHGRDWVHPGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7S/c14-6-5-10(15)12(18)8-1-3-9(4-2-8)21(19,20)13-7-11(16)17/h1-4,10,12-15,18H,5-7H2,(H,16,17).
What are the key properties of 2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid?
2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 319.34 g/mol, XLogP of -1.17, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 171873303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).