methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate

C16H15ClO3S — CID 135018842

IUPACmethyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CC(O)(c2cccs2)C1
InChIInChI=1S/C16H15ClO3S/c1-20-14(18)15(11-4-6-12(17)7-5-11)9-16(19,10-15)13-3-2-8-21-13/h2-8,19H,9-10H2,1H3
InChIKeyHWLIONCVRZYEHU-UHFFFAOYSA-N
MW322.81 g/mol
LogP3.49
Rot. Bonds3

About methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate

methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate (PubChem CID 135018842) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate
PubChem CID135018842
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Namemethyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CC(O)(c2cccs2)C1
InChIInChI=1S/C16H15ClO3S/c1-20-14(18)15(11-4-6-12(17)7-5-11)9-16(19,10-15)13-3-2-8-21-13/h2-8,19H,9-10H2,1H3
InChIKeyHWLIONCVRZYEHU-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate (CID 135018842) is methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate is COC(=O)C1(c2ccc(Cl)cc2)CC(O)(c2cccs2)C1.
What is the InChIKey of methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate?
The InChIKey is HWLIONCVRZYEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-20-14(18)15(11-4-6-12(17)7-5-11)9-16(19,10-15)13-3-2-8-21-13/h2-8,19H,9-10H2,1H3.
What are the key properties of methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate?
methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate has a molecular weight of 322.81 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate is sourced from PubChem (CID 135018842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).