(5-chlorothiophen-2-yl)methyl 4-formylbenzoate

C13H9ClO3S — CID 55313426

IUPAC(5-chlorothiophen-2-yl)methyl 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCc2ccc(Cl)s2)cc1
InChIInChI=1S/C13H9ClO3S/c14-12-6-5-11(18-12)8-17-13(16)10-3-1-9(7-15)2-4-10/h1-7H,8H2
InChIKeyFDPIRGBGEHCHRC-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.57
Rot. Bonds4

About (5-chlorothiophen-2-yl)methyl 4-formylbenzoate

(5-chlorothiophen-2-yl)methyl 4-formylbenzoate (PubChem CID 55313426) has the molecular formula C13H9ClO3S and a molecular weight of 280.73 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl 4-formylbenzoate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl 4-formylbenzoate
PubChem CID55313426
Molecular FormulaC13H9ClO3S
Molecular Weight280.73 g/mol
Exact Mass280.00
IUPAC Name(5-chlorothiophen-2-yl)methyl 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCc2ccc(Cl)s2)cc1
InChIInChI=1S/C13H9ClO3S/c14-12-6-5-11(18-12)8-17-13(16)10-3-1-9(7-15)2-4-10/h1-7H,8H2
InChIKeyFDPIRGBGEHCHRC-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-chlorothiophen-2-yl)methyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 71900069
(5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate
CID 75401863
methyl 4-[(5-chlorothiophen-2-yl)methoxy]benzoate
CID 55372452
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397
(5-chlorothiophen-2-yl)methyl 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate
CID 47398743
chloro 4-formylbenzoate
CID 54418752
(2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate
CID 1479754
[2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate
CID 138981671
(5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate
CID 61321921
[2-(4-formylbenzoyl)oxyphenyl]methyl 4-formylbenzoate
CID 163997581

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl 4-formylbenzoate?
The IUPAC name of (5-chlorothiophen-2-yl)methyl 4-formylbenzoate (CID 55313426) is (5-chlorothiophen-2-yl)methyl 4-formylbenzoate.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl 4-formylbenzoate?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl 4-formylbenzoate is O=Cc1ccc(C(=O)OCc2ccc(Cl)s2)cc1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl 4-formylbenzoate?
The InChIKey is FDPIRGBGEHCHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO3S/c14-12-6-5-11(18-12)8-17-13(16)10-3-1-9(7-15)2-4-10/h1-7H,8H2.
What are the key properties of (5-chlorothiophen-2-yl)methyl 4-formylbenzoate?
(5-chlorothiophen-2-yl)methyl 4-formylbenzoate has a molecular weight of 280.73 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl 4-formylbenzoate is sourced from PubChem (CID 55313426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).