[3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate

C15H11ClO4S — CID 54096684

IUPAC[3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(S(=O)(=O)c2ccccc2)c1Cl
InChIInChI=1S/C15H11ClO4S/c1-2-14(17)20-12-9-6-10-13(15(12)16)21(18,19)11-7-4-3-5-8-11/h2-10H,1H2
InChIKeyMXPGDZGJOJYTJI-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.26
Rot. Bonds4

About [3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate

[3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate (PubChem CID 54096684) has the molecular formula C15H11ClO4S and a molecular weight of 322.77 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate
PubChem CID54096684
Molecular FormulaC15H11ClO4S
Molecular Weight322.77 g/mol
Exact Mass322.01
IUPAC Name[3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(S(=O)(=O)c2ccccc2)c1Cl
InChIInChI=1S/C15H11ClO4S/c1-2-14(17)20-12-9-6-10-13(15(12)16)21(18,19)11-7-4-3-5-8-11/h2-10H,1H2
InChIKeyMXPGDZGJOJYTJI-UHFFFAOYSA-N
XLogP3.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate 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

2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid
CID 68880717
naphthalen-1-yl prop-2-enoate
CID 10192638
(2-methoxyphenyl) prop-2-enoate
CID 22987486
CID 172719968
CID 172719968
1,2-bis(benzenesulfonyl)benzene
CID 19980733
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
[2-[(2-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
CID 89405419
benzoic acid;(2-hydroxyphenyl) prop-2-enoate
CID 174625141
2-(benzenesulfonyl)-6-chloroaniline
CID 22766719
2-(2-hydroxyphenyl)phenol;[2-(2-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160674288
(3-benzoyl-2-hydroxyphenyl) prop-2-enoate
CID 21134250
[3-(2-chlorophenyl)phenyl] prop-2-enoate
CID 174588124

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate?
The IUPAC name of [3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate (CID 54096684) is [3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate.
What is the SMILES notation for [3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate?
The canonical SMILES for [3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate is C=CC(=O)Oc1cccc(S(=O)(=O)c2ccccc2)c1Cl.
What is the InChIKey of [3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate?
The InChIKey is MXPGDZGJOJYTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO4S/c1-2-14(17)20-12-9-6-10-13(15(12)16)21(18,19)11-7-4-3-5-8-11/h2-10H,1H2.
What are the key properties of [3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate?
[3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate has a molecular weight of 322.77 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate is sourced from PubChem (CID 54096684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).