sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate

C15H11NaO5S — CID 141120826

IUPACsodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate
SMILESO=C(C=Cc1ccccc1)Oc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H12O5S.Na/c16-15(11-10-12-6-2-1-3-7-12)20-13-8-4-5-9-14(13)21(17,18)19;/h1-11H,(H,17,18,19);/q;+1/p-1
InChIKeyQGRIFZOCUVCUQZ-UHFFFAOYSA-M
MW326.31 g/mol
LogP-0.79
Rot. Bonds4

About sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate

sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate (PubChem CID 141120826) has the molecular formula C15H11NaO5S and a molecular weight of 326.31 g/mol. Its IUPAC name is sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate
PubChem CID141120826
Molecular FormulaC15H11NaO5S
Molecular Weight326.31 g/mol
Exact Mass326.02
IUPAC Namesodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate
SMILESO=C(C=Cc1ccccc1)Oc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H12O5S.Na/c16-15(11-10-12-6-2-1-3-7-12)20-13-8-4-5-9-14(13)21(17,18)19;/h1-11H,(H,17,18,19);/q;+1/p-1
InChIKeyQGRIFZOCUVCUQZ-UHFFFAOYSA-M
XLogP-0.79
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate 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-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 905313
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 72974963
sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate
CID 23690021
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate
CID 175409204
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate?
The IUPAC name of sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate (CID 141120826) is sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate.
What is the SMILES notation for sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate?
The canonical SMILES for sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate is O=C(C=Cc1ccccc1)Oc1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate?
The InChIKey is QGRIFZOCUVCUQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12O5S.Na/c16-15(11-10-12-6-2-1-3-7-12)20-13-8-4-5-9-14(13)21(17,18)19;/h1-11H,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate?
sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate has a molecular weight of 326.31 g/mol, XLogP of -0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate is sourced from PubChem (CID 141120826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).