2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid

C10H10O6S — CID 19105944

IUPAC2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid
SMILESCCC(Oc1ccc(C(=O)O)c(O)c1)=S(=O)=O
InChIInChI=1S/C10H10O6S/c1-2-9(17(14)15)16-6-3-4-7(10(12)13)8(11)5-6/h3-5,11H,2H2,1H3,(H,12,13)
InChIKeyYJRRZDMTDMASSA-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.89
Rot. Bonds3

About 2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid

2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid (PubChem CID 19105944) has the molecular formula C10H10O6S and a molecular weight of 258.25 g/mol. Its IUPAC name is 2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid
PubChem CID19105944
Molecular FormulaC10H10O6S
Molecular Weight258.25 g/mol
Exact Mass258.02
IUPAC Name2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid
SMILESCCC(Oc1ccc(C(=O)O)c(O)c1)=S(=O)=O
InChIInChI=1S/C10H10O6S/c1-2-9(17(14)15)16-6-3-4-7(10(12)13)8(11)5-6/h3-5,11H,2H2,1H3,(H,12,13)
InChIKeyYJRRZDMTDMASSA-UHFFFAOYSA-N
XLogP0.89
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-chlorophenyl)-1-sulfonylethoxy]-2-hydroxybenzoic acid
CID 88611134
2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid
CID 88611133
4-(2-aminoacetyl)oxy-2-hydroxybenzoic acid
CID 54434813
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-(4-amino-2-hydroxybenzoyl)oxy-2-hydroxybenzoic acid
CID 57080181
4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511
2,4-dihydroxybenzoic acid
CID 1491
4-ethoxy-2-hydroxybenzoic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene;zinc
CID 88663945
4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
CID 10242483
2-(4-ethoxy-2-hydroxybenzoyl)benzoic acid
CID 156787374

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid?
The IUPAC name of 2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid (CID 19105944) is 2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid?
The canonical SMILES for 2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid is CCC(Oc1ccc(C(=O)O)c(O)c1)=S(=O)=O.
What is the InChIKey of 2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid?
The InChIKey is YJRRZDMTDMASSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6S/c1-2-9(17(14)15)16-6-3-4-7(10(12)13)8(11)5-6/h3-5,11H,2H2,1H3,(H,12,13).
What are the key properties of 2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid?
2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid has a molecular weight of 258.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid is sourced from PubChem (CID 19105944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).