thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate

C17H18O4S2 — CID 86092895

IUPACthiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate
SMILESC=CCC(C(=O)OCc1cccs1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O4S2/c1-3-5-16(17(18)21-12-14-6-4-11-22-14)23(19,20)15-9-7-13(2)8-10-15/h3-4,6-11,16H,1,5,12H2,2H3
InChIKeyWNWAFMARJUDJBK-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.52
Rot. Bonds7

About thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate

thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate (PubChem CID 86092895) has the molecular formula C17H18O4S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate
PubChem CID86092895
Molecular FormulaC17H18O4S2
Molecular Weight350.46 g/mol
Exact Mass350.06
IUPAC Namethiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate
SMILESC=CCC(C(=O)OCc1cccs1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O4S2/c1-3-5-16(17(18)21-12-14-6-4-11-22-14)23(19,20)15-9-7-13(2)8-10-15/h3-4,6-11,16H,1,5,12H2,2H3
InChIKeyWNWAFMARJUDJBK-UHFFFAOYSA-N
XLogP3.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate
CID 25107614
thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
CID 66167892
thiophen-2-ylmethyl 2-amino-2-thiophen-2-ylacetate
CID 115285074
thiophen-2-ylmethyl 3-(4-methylanilino)propanoate
CID 60717468
3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
CID 175411942
thiophen-2-ylmethyl (2Z)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 10518922
1-chloroethyl thiophen-2-ylmethyl carbonate
CID 19937872
2-(4-methylphenoxy)-3-thiophen-2-ylpropanamide
CID 135281307
ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate
CID 23047896
4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
CID 71381106
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985
thiophen-2-ylmethyl dodecanoate
CID 139970081

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate?
The IUPAC name of thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate (CID 86092895) is thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate.
What is the SMILES notation for thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate?
The canonical SMILES for thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate is C=CCC(C(=O)OCc1cccs1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate?
The InChIKey is WNWAFMARJUDJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S2/c1-3-5-16(17(18)21-12-14-6-4-11-22-14)23(19,20)15-9-7-13(2)8-10-15/h3-4,6-11,16H,1,5,12H2,2H3.
What are the key properties of thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate?
thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate has a molecular weight of 350.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate is sourced from PubChem (CID 86092895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).