[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate

C13H16O4S — CID 24775596

IUPAC[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate
SMILESCOc1ccc(/C=C2/CC2COS(C)(=O)=O)cc1
InChIInChI=1S/C13H16O4S/c1-16-13-5-3-10(4-6-13)7-11-8-12(11)9-17-18(2,14)15/h3-7,12H,8-9H2,1-2H3/b11-7-
InChIKeyIIHIXBXPWMTDAH-XFFZJAGNSA-N
MW268.33 g/mol
LogP2.07
Rot. Bonds5

About [(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate

[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate (PubChem CID 24775596) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is [(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate
PubChem CID24775596
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate
SMILESCOc1ccc(/C=C2/CC2COS(C)(=O)=O)cc1
InChIInChI=1S/C13H16O4S/c1-16-13-5-3-10(4-6-13)7-11-8-12(11)9-17-18(2,14)15/h3-7,12H,8-9H2,1-2H3/b11-7-
InChIKeyIIHIXBXPWMTDAH-XFFZJAGNSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate?
The IUPAC name of [(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate (CID 24775596) is [(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate.
What is the SMILES notation for [(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate?
The canonical SMILES for [(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate is COc1ccc(/C=C2/CC2COS(C)(=O)=O)cc1.
What is the InChIKey of [(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate?
The InChIKey is IIHIXBXPWMTDAH-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H16O4S/c1-16-13-5-3-10(4-6-13)7-11-8-12(11)9-17-18(2,14)15/h3-7,12H,8-9H2,1-2H3/b11-7-.
What are the key properties of [(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate?
[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate has a molecular weight of 268.33 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate is sourced from PubChem (CID 24775596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).