phenyl 3-chloro-1-benzothiophene-2-carboxylate

C15H9ClO2S — CID 2836884

IUPACphenyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H9ClO2S/c16-13-11-8-4-5-9-12(11)19-14(13)15(17)18-10-6-2-1-3-7-10/h1-9H
InChIKeySRWZAYXHEJPBEE-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.77
Rot. Bonds2

About phenyl 3-chloro-1-benzothiophene-2-carboxylate

phenyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2836884) has the molecular formula C15H9ClO2S and a molecular weight of 288.75 g/mol. Its IUPAC name is phenyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namephenyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2836884
Molecular FormulaC15H9ClO2S
Molecular Weight288.75 g/mol
Exact Mass288.00
IUPAC Namephenyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H9ClO2S/c16-13-11-8-4-5-9-12(11)19-14(13)15(17)18-10-6-2-1-3-7-10/h1-9H
InChIKeySRWZAYXHEJPBEE-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of phenyl 3-chloro-1-benzothiophene-2-carboxylate (CID 2836884) is phenyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for phenyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for phenyl 3-chloro-1-benzothiophene-2-carboxylate is O=C(Oc1ccccc1)c1sc2ccccc2c1Cl.
What is the InChIKey of phenyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is SRWZAYXHEJPBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO2S/c16-13-11-8-4-5-9-12(11)19-14(13)15(17)18-10-6-2-1-3-7-10/h1-9H.
What are the key properties of phenyl 3-chloro-1-benzothiophene-2-carboxylate?
phenyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 288.75 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2836884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).