methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate

C13H15NO5S2 — CID 106430330

IUPACmethyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate
SMILESC#CCSCCNS(=O)(=O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C13H15NO5S2/c1-3-7-20-8-6-14-21(17,18)10-4-5-12(15)11(9-10)13(16)19-2/h1,4-5,9,14-15H,6-8H2,2H3
InChIKeyKDQIIHNRKPNLCW-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.82
Rot. Bonds7

About methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate

methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate (PubChem CID 106430330) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate
PubChem CID106430330
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC Namemethyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate
SMILESC#CCSCCNS(=O)(=O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C13H15NO5S2/c1-3-7-20-8-6-14-21(17,18)10-4-5-12(15)11(9-10)13(16)19-2/h1,4-5,9,14-15H,6-8H2,2H3
InChIKeyKDQIIHNRKPNLCW-UHFFFAOYSA-N
XLogP0.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate
CID 61061961
2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 106427308
3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426920
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467
methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate
CID 106225511
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
CID 100695565
3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426922
N-propyl-4-(2-prop-2-ynylsulfanylethylamino)benzenesulfonamide
CID 106430482
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 120717694
methyl 2-hydroxy-5-prop-2-ynoxybenzoate
CID 10081702
methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate
CID 114187833

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate?
The IUPAC name of methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate (CID 106430330) is methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate is C#CCSCCNS(=O)(=O)c1ccc(O)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate?
The InChIKey is KDQIIHNRKPNLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S2/c1-3-7-20-8-6-14-21(17,18)10-4-5-12(15)11(9-10)13(16)19-2/h1,4-5,9,14-15H,6-8H2,2H3.
What are the key properties of methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate?
methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate has a molecular weight of 329.40 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate is sourced from PubChem (CID 106430330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).