methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate

C18H18O4S — CID 102238803

IUPACmethyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c1-3-16(14-10-6-4-7-11-14)17(18(19)22-2)23(20,21)15-12-8-5-9-13-15/h3-13,16-17H,1H2,2H3/t16-,17?/m0/s1
InChIKeyKLOJXBKJNKDDFM-BHWOMJMDSA-N
MW330.41 g/mol
LogP2.97
Rot. Bonds6

About methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate

methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate (PubChem CID 102238803) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate
PubChem CID102238803
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Namemethyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c1-3-16(14-10-6-4-7-11-14)17(18(19)22-2)23(20,21)15-12-8-5-9-13-15/h3-13,16-17H,1H2,2H3/t16-,17?/m0/s1
InChIKeyKLOJXBKJNKDDFM-BHWOMJMDSA-N
XLogP2.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate?
The IUPAC name of methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate (CID 102238803) is methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate.
What is the SMILES notation for methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate?
The canonical SMILES for methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate is C=C[C@@H](c1ccccc1)C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate?
The InChIKey is KLOJXBKJNKDDFM-BHWOMJMDSA-N. The full InChI is InChI=1S/C18H18O4S/c1-3-16(14-10-6-4-7-11-14)17(18(19)22-2)23(20,21)15-12-8-5-9-13-15/h3-13,16-17H,1H2,2H3/t16-,17?/m0/s1.
What are the key properties of methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate?
methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate has a molecular weight of 330.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate is sourced from PubChem (CID 102238803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).