methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate

C16H14O4S — CID 21252055

IUPACmethyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C16H14O4S/c1-20-16(17)14-7-9-15(10-8-14)21(18,19)12-11-13-5-3-2-4-6-13/h2-12H,1H3/b12-11+
InChIKeyQKUIVIUCUAXQDU-VAWYXSNFSA-N
MW302.35 g/mol
LogP2.92
Rot. Bonds4

About methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate

methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate (PubChem CID 21252055) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate
PubChem CID21252055
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Namemethyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C16H14O4S/c1-20-16(17)14-7-9-15(10-8-14)21(18,19)12-11-13-5-3-2-4-6-13/h2-12H,1H3/b12-11+
InChIKeyQKUIVIUCUAXQDU-VAWYXSNFSA-N
XLogP2.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate?
The IUPAC name of methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate (CID 21252055) is methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate?
The InChIKey is QKUIVIUCUAXQDU-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H14O4S/c1-20-16(17)14-7-9-15(10-8-14)21(18,19)12-11-13-5-3-2-4-6-13/h2-12H,1H3/b12-11+.
What are the key properties of methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate?
methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate has a molecular weight of 302.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate is sourced from PubChem (CID 21252055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).