3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid

C13H15NO5S2 — CID 106426922

IUPAC3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
SMILESC#CCSCCNS(=O)(=O)c1ccc(C(=O)O)cc1OC
InChIInChI=1S/C13H15NO5S2/c1-3-7-20-8-6-14-21(17,18)12-5-4-10(13(15)16)9-11(12)19-2/h1,4-5,9,14H,6-8H2,2H3,(H,15,16)
InChIKeyQOCHOVUZHRYDEU-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.04
Rot. Bonds8

About 3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid

3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid (PubChem CID 106426922) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
PubChem CID106426922
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC Name3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
SMILESC#CCSCCNS(=O)(=O)c1ccc(C(=O)O)cc1OC
InChIInChI=1S/C13H15NO5S2/c1-3-7-20-8-6-14-21(17,18)12-5-4-10(13(15)16)9-11(12)19-2/h1,4-5,9,14H,6-8H2,2H3,(H,15,16)
InChIKeyQOCHOVUZHRYDEU-UHFFFAOYSA-N
XLogP1.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426972
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
CID 102695513
3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
CID 102694888
3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 102694688
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 106427308
4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid
CID 102694997
3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
CID 102694756

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid?
The IUPAC name of 3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid (CID 106426922) is 3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid is C#CCSCCNS(=O)(=O)c1ccc(C(=O)O)cc1OC.
What is the InChIKey of 3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid?
The InChIKey is QOCHOVUZHRYDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S2/c1-3-7-20-8-6-14-21(17,18)12-5-4-10(13(15)16)9-11(12)19-2/h1,4-5,9,14H,6-8H2,2H3,(H,15,16).
What are the key properties of 3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid?
3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid has a molecular weight of 329.40 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 106426922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).