2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid

C12H13NO5S — CID 116642717

IUPAC2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid
SMILESCC#CCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H13NO5S/c1-2-3-4-7-13-19(17,18)9-5-6-11(14)10(8-9)12(15)16/h5-6,8,13-14H,4,7H2,1H3,(H,15,16)
InChIKeyGVNJOQIYAPEJFP-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.78
Rot. Bonds5

About 2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid

2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid (PubChem CID 116642717) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid
PubChem CID116642717
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid
SMILESCC#CCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H13NO5S/c1-2-3-4-7-13-19(17,18)9-5-6-11(14)10(8-9)12(15)16/h5-6,8,13-14H,4,7H2,1H3,(H,15,16)
InChIKeyGVNJOQIYAPEJFP-UHFFFAOYSA-N
XLogP0.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-aminoethylsulfamoyl)-2-hydroxybenzoic acid
CID 61403327
2-hydroxy-5-[2-(methylsulfamoyl)ethylsulfamoyl]benzoic acid
CID 106335055
2-hydroxy-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019383
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642752
2-hydroxy-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 82940283
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
5-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-hydroxybenzoic acid
CID 43214507
3-N-pent-3-ynylbenzene-1,3-disulfonamide
CID 115978023
5-(2-bromoprop-2-enylsulfamoyl)-2-hydroxybenzoic acid
CID 113464976
2-hydroxy-5-(2-morpholin-4-ylethylsulfamoyl)benzoic acid
CID 8891748

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid?
The IUPAC name of 2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid (CID 116642717) is 2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid is CC#CCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid?
The InChIKey is GVNJOQIYAPEJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-2-3-4-7-13-19(17,18)9-5-6-11(14)10(8-9)12(15)16/h5-6,8,13-14H,4,7H2,1H3,(H,15,16).
What are the key properties of 2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid?
2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid has a molecular weight of 283.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid is sourced from PubChem (CID 116642717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).