methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate

C14H18O5S — CID 134872443

IUPACmethyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate
SMILESC/C=C/C(O)C(CC(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O5S/c1-3-7-12(15)13(10-14(16)19-2)20(17,18)11-8-5-4-6-9-11/h3-9,12-13,15H,10H2,1-2H3/b7-3+
InChIKeyCCMMPYNXRUCHEF-XVNBXDOJSA-N
MW298.36 g/mol
LogP1.33
Rot. Bonds6

About methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate

methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate (PubChem CID 134872443) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate
PubChem CID134872443
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namemethyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate
SMILESC/C=C/C(O)C(CC(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O5S/c1-3-7-12(15)13(10-14(16)19-2)20(17,18)11-8-5-4-6-9-11/h3-9,12-13,15H,10H2,1-2H3/b7-3+
InChIKeyCCMMPYNXRUCHEF-XVNBXDOJSA-N
XLogP1.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
5-(Benzenesulfonyl)pentanoic acid
CID 11195866
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
2-Phenylsulfonylbutyric acid
CID 15112216
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
5-(Benzenesulfonylmethyl)-3-hydroxy-tetrahydrofuran-2-one
CID 390944
5-(4-Fluorophenyl)sulfonyl-3-hydroxypentanoic acid
CID 22389750
5-(3-Fluorophenyl)sulfonyl-3-hydroxypentanoic acid
CID 22646109
Ethyl 2-(benzenesulfonyl)hexanoate
CID 10379154
4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one
CID 10355562
methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate?
The IUPAC name of methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate (CID 134872443) is methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate.
What is the SMILES notation for methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate?
The canonical SMILES for methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate is C/C=C/C(O)C(CC(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate?
The InChIKey is CCMMPYNXRUCHEF-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H18O5S/c1-3-7-12(15)13(10-14(16)19-2)20(17,18)11-8-5-4-6-9-11/h3-9,12-13,15H,10H2,1-2H3/b7-3+.
What are the key properties of methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate?
methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate has a molecular weight of 298.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate is sourced from PubChem (CID 134872443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).