ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate

C19H23ClO4S2 — CID 14182536

IUPACethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate
SMILESCCOC(=O)C(CCCCCc1ccc(Cl)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C19H23ClO4S2/c1-2-24-19(21)17(26(22,23)18-9-6-14-25-18)8-5-3-4-7-15-10-12-16(20)13-11-15/h6,9-14,17H,2-5,7-8H2,1H3
InChIKeyWOIDNZZORIYQEJ-UHFFFAOYSA-N
MW414.98 g/mol
LogP4.91
Rot. Bonds10

About ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate

ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate (PubChem CID 14182536) has the molecular formula C19H23ClO4S2 and a molecular weight of 414.98 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate
PubChem CID14182536
Molecular FormulaC19H23ClO4S2
Molecular Weight414.98 g/mol
Exact Mass414.07
IUPAC Nameethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate
SMILESCCOC(=O)C(CCCCCc1ccc(Cl)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C19H23ClO4S2/c1-2-24-19(21)17(26(22,23)18-9-6-14-25-18)8-5-3-4-7-15-10-12-16(20)13-11-15/h6,9-14,17H,2-5,7-8H2,1H3
InChIKeyWOIDNZZORIYQEJ-UHFFFAOYSA-N
XLogP4.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate
CID 23047898
ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
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diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate
CID 114790065
ethyl 2-phenyl-2-thiophen-2-ylsulfonylacetate
CID 106676969
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid
CID 23047844
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
3-amino-2-thiophen-2-ylsulfonylpropanoic acid
CID 64694450

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate (CID 14182536) is ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate is CCOC(=O)C(CCCCCc1ccc(Cl)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate?
The InChIKey is WOIDNZZORIYQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO4S2/c1-2-24-19(21)17(26(22,23)18-9-6-14-25-18)8-5-3-4-7-15-10-12-16(20)13-11-15/h6,9-14,17H,2-5,7-8H2,1H3.
What are the key properties of ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate?
ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate has a molecular weight of 414.98 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate is sourced from PubChem (CID 14182536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).