methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate

C15H13ClO3S — CID 2745251

IUPACmethyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H13ClO3S/c1-19-15(18)10-2-7-14(17)11(8-10)9-20-13-5-3-12(16)4-6-13/h2-8,17H,9H2,1H3
InChIKeyUBOASHTZQJQLSD-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.12
Rot. Bonds4

About methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate

methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate (PubChem CID 2745251) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate
PubChem CID2745251
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Namemethyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H13ClO3S/c1-19-15(18)10-2-7-14(17)11(8-10)9-20-13-5-3-12(16)4-6-13/h2-8,17H,9H2,1H3
InChIKeyUBOASHTZQJQLSD-UHFFFAOYSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate (CID 2745251) is methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(CSc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate?
The InChIKey is UBOASHTZQJQLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-19-15(18)10-2-7-14(17)11(8-10)9-20-13-5-3-12(16)4-6-13/h2-8,17H,9H2,1H3.
What are the key properties of methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate?
methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate has a molecular weight of 308.79 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxybenzoate is sourced from PubChem (CID 2745251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).