methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate

C10H9ClO4S — CID 47002168

IUPACmethyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H9ClO4S/c1-15-10(12)7-4-8-2-5-9(6-3-8)16(11,13)14/h2-7H,1H3/b7-4+
InChIKeyGMILRSSKKFEWKB-QPJJXVBHSA-N
MW260.70 g/mol
LogP1.80
Rot. Bonds3

About methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate

methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate (PubChem CID 47002168) has the molecular formula C10H9ClO4S and a molecular weight of 260.70 g/mol. Its IUPAC name is methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate
PubChem CID47002168
Molecular FormulaC10H9ClO4S
Molecular Weight260.70 g/mol
Exact Mass259.99
IUPAC Namemethyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H9ClO4S/c1-15-10(12)7-4-8-2-5-9(6-3-8)16(11,13)14/h2-7H,1H3/b7-4+
InChIKeyGMILRSSKKFEWKB-QPJJXVBHSA-N
XLogP1.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(4-chlorosulfonylphenyl)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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate (CID 47002168) is methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate?
The InChIKey is GMILRSSKKFEWKB-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H9ClO4S/c1-15-10(12)7-4-8-2-5-9(6-3-8)16(11,13)14/h2-7H,1H3/b7-4+.
What are the key properties of methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate?
methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate has a molecular weight of 260.70 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-chlorosulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 47002168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).