2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate

C19H19NO3S — CID 87744734

IUPAC2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@@H]1C[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19NO3S/c1-24(21,22)23-11-10-18-12-19(18)17-8-6-16(7-9-17)15-4-2-14(13-20)3-5-15/h2-9,18-19H,10-12H2,1H3/t18-,19+/m1/s1
InChIKeyKWRFTKKCXPXCOK-MOPGFXCFSA-N
MW341.43 g/mol
LogP3.70
Rot. Bonds6

About 2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate

2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate (PubChem CID 87744734) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate
PubChem CID87744734
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@@H]1C[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19NO3S/c1-24(21,22)23-11-10-18-12-19(18)17-8-6-16(7-9-17)15-4-2-14(13-20)3-5-15/h2-9,18-19H,10-12H2,1H3/t18-,19+/m1/s1
InChIKeyKWRFTKKCXPXCOK-MOPGFXCFSA-N
XLogP3.70
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.70
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 2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate?
The IUPAC name of 2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate (CID 87744734) is 2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate?
The canonical SMILES for 2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate is CS(=O)(=O)OCC[C@@H]1C[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate?
The InChIKey is KWRFTKKCXPXCOK-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-24(21,22)23-11-10-18-12-19(18)17-8-6-16(7-9-17)15-4-2-14(13-20)3-5-15/h2-9,18-19H,10-12H2,1H3/t18-,19+/m1/s1.
What are the key properties of 2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate?
2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate has a molecular weight of 341.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-[4-(4-cyanophenyl)phenyl]cyclopropyl]ethyl methanesulfonate is sourced from PubChem (CID 87744734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).