2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid

C12H14INO4S2 — CID 106426755

IUPAC2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
SMILESC=CCSCCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C12H14INO4S2/c1-2-6-19-7-5-14-20(17,18)9-3-4-11(13)10(8-9)12(15)16/h2-4,8,14H,1,5-7H2,(H,15,16)
InChIKeyTTYGMJDUGRNXHE-UHFFFAOYSA-N
MW427.29 g/mol
LogP2.19
Rot. Bonds8

About 2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid

2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid (PubChem CID 106426755) has the molecular formula C12H14INO4S2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
PubChem CID106426755
Molecular FormulaC12H14INO4S2
Molecular Weight427.29 g/mol
Exact Mass426.94
IUPAC Name2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
SMILESC=CCSCCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C12H14INO4S2/c1-2-6-19-7-5-14-20(17,18)9-3-4-11(13)10(8-9)12(15)16/h2-4,8,14H,1,5-7H2,(H,15,16)
InChIKeyTTYGMJDUGRNXHE-UHFFFAOYSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
CID 103962532
5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962308
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426830
4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106430175
2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 103962665
3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106425421
4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 106426813

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid?
The IUPAC name of 2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid (CID 106426755) is 2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid is C=CCSCCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid?
The InChIKey is TTYGMJDUGRNXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4S2/c1-2-6-19-7-5-14-20(17,18)9-3-4-11(13)10(8-9)12(15)16/h2-4,8,14H,1,5-7H2,(H,15,16).
What are the key properties of 2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid?
2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid has a molecular weight of 427.29 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 106426755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).