2-(benzenesulfonylmethyl)prop-2-enoic acid

C10H10O4S — CID 14296318

IUPAC2-(benzenesulfonylmethyl)prop-2-enoic acid
SMILESC=C(CS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C10H10O4S/c1-8(10(11)12)7-15(13,14)9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12)
InChIKeyAHSGRFSSLCEWNA-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.10
Rot. Bonds4

About 2-(benzenesulfonylmethyl)prop-2-enoic acid

2-(benzenesulfonylmethyl)prop-2-enoic acid (PubChem CID 14296318) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)prop-2-enoic acid
PubChem CID14296318
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name2-(benzenesulfonylmethyl)prop-2-enoic acid
SMILESC=C(CS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C10H10O4S/c1-8(10(11)12)7-15(13,14)9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12)
InChIKeyAHSGRFSSLCEWNA-UHFFFAOYSA-N
XLogP1.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
CID 18459278
2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)
CID 144994130
1-(benzenesulfonyl)but-3-en-2-one
CID 15267268
2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one
CID 162497688
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
2-(benzylsulfonylmethyl)prop-2-enoic acid
CID 141473330
1-(benzenesulfonyl)-3-chloropropan-2-one
CID 555621
1-[3-(benzenesulfonyl)prop-1-en-2-yl]-4-fluorobenzene
CID 14580172
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
2-(benzenesulfonyl)-1-phenylethanone;fluoroform
CID 175573425

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(benzenesulfonylmethyl)prop-2-enoic acid (CID 14296318) is 2-(benzenesulfonylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(benzenesulfonylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(benzenesulfonylmethyl)prop-2-enoic acid is C=C(CS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzenesulfonylmethyl)prop-2-enoic acid?
The InChIKey is AHSGRFSSLCEWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-8(10(11)12)7-15(13,14)9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12).
What are the key properties of 2-(benzenesulfonylmethyl)prop-2-enoic acid?
2-(benzenesulfonylmethyl)prop-2-enoic acid has a molecular weight of 226.25 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)prop-2-enoic acid is sourced from PubChem (CID 14296318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).