methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate

C17H14O4S — CID 102279272

IUPACmethyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C17H14O4S/c1-21-16(18)17(12-15(17)13-8-4-2-5-9-13)22(19,20)14-10-6-3-7-11-14/h2-12H,1H3
InChIKeySKEAOGPJPBANQK-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.47
Rot. Bonds4

About methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate

methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate (PubChem CID 102279272) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate
PubChem CID102279272
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Namemethyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C17H14O4S/c1-21-16(18)17(12-15(17)13-8-4-2-5-9-13)22(19,20)14-10-6-3-7-11-14/h2-12H,1H3
InChIKeySKEAOGPJPBANQK-UHFFFAOYSA-N
XLogP2.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate (CID 102279272) is methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate is COC(=O)C1(S(=O)(=O)c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate?
The InChIKey is SKEAOGPJPBANQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c1-21-16(18)17(12-15(17)13-8-4-2-5-9-13)22(19,20)14-10-6-3-7-11-14/h2-12H,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate?
methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 102279272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).