4-prop-2-ynylsulfonylbenzoic acid

C10H8O4S — CID 43140558

IUPAC4-prop-2-ynylsulfonylbenzoic acid
SMILESC#CCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H8O4S/c1-2-7-15(13,14)9-5-3-8(4-6-9)10(11)12/h1,3-6H,7H2,(H,11,12)
InChIKeyLDDITAMOYNRCRN-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.79
Rot. Bonds3

About 4-prop-2-ynylsulfonylbenzoic acid

4-prop-2-ynylsulfonylbenzoic acid (PubChem CID 43140558) has the molecular formula C10H8O4S and a molecular weight of 224.24 g/mol. Its IUPAC name is 4-prop-2-ynylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-prop-2-ynylsulfonylbenzoic acid
PubChem CID43140558
Molecular FormulaC10H8O4S
Molecular Weight224.24 g/mol
Exact Mass224.01
IUPAC Name4-prop-2-ynylsulfonylbenzoic acid
SMILESC#CCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H8O4S/c1-2-7-15(13,14)9-5-3-8(4-6-9)10(11)12/h1,3-6H,7H2,(H,11,12)
InChIKeyLDDITAMOYNRCRN-UHFFFAOYSA-N
XLogP0.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-prop-2-ynylsulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-prop-2-ynylsulfonylbenzoic acid
CID 43141055
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
CID 67856213
lithium 4-carboxybenzenesulfonate
CID 175581947
4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
CID 107772045
4-[(4-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)
CID 67781976
terephthalic acid
CID 160582437
4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
CID 60972281
4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 112640645

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynylsulfonylbenzoic acid?
The IUPAC name of 4-prop-2-ynylsulfonylbenzoic acid (CID 43140558) is 4-prop-2-ynylsulfonylbenzoic acid.
What is the SMILES notation for 4-prop-2-ynylsulfonylbenzoic acid?
The canonical SMILES for 4-prop-2-ynylsulfonylbenzoic acid is C#CCS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-prop-2-ynylsulfonylbenzoic acid?
The InChIKey is LDDITAMOYNRCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S/c1-2-7-15(13,14)9-5-3-8(4-6-9)10(11)12/h1,3-6H,7H2,(H,11,12).
What are the key properties of 4-prop-2-ynylsulfonylbenzoic acid?
4-prop-2-ynylsulfonylbenzoic acid has a molecular weight of 224.24 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynylsulfonylbenzoic acid is sourced from PubChem (CID 43140558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).