ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate

C24H17ClF2O5S2 — CID 158908971

IUPACethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3cc4ccccc4s3)c(F)cc2F)c1
InChIInChI=1S/C24H17ClF2O5S2/c1-2-32-24(29)14-8-17(25)23(28)22(10-14)34(30,31)12-15-7-16(19(27)11-18(15)26)21-9-13-5-3-4-6-20(13)33-21/h3-11,28H,2,12H2,1H3
InChIKeyJGKBJUBKJYOPRL-UHFFFAOYSA-N
MW522.98 g/mol
LogP6.36
Rot. Bonds6

About ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate

ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate (PubChem CID 158908971) has the molecular formula C24H17ClF2O5S2 and a molecular weight of 522.98 g/mol. Its IUPAC name is ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate
PubChem CID158908971
Molecular FormulaC24H17ClF2O5S2
Molecular Weight522.98 g/mol
Exact Mass522.02
IUPAC Nameethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3cc4ccccc4s3)c(F)cc2F)c1
InChIInChI=1S/C24H17ClF2O5S2/c1-2-32-24(29)14-8-17(25)23(28)22(10-14)34(30,31)12-15-7-16(19(27)11-18(15)26)21-9-13-5-3-4-6-20(13)33-21/h3-11,28H,2,12H2,1H3
InChIKeyJGKBJUBKJYOPRL-UHFFFAOYSA-N
XLogP6.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate?
The IUPAC name of ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate (CID 158908971) is ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate.
What is the SMILES notation for ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate?
The canonical SMILES for ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate is CCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3cc4ccccc4s3)c(F)cc2F)c1.
What is the InChIKey of ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate?
The InChIKey is JGKBJUBKJYOPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2O5S2/c1-2-32-24(29)14-8-17(25)23(28)22(10-14)34(30,31)12-15-7-16(19(27)11-18(15)26)21-9-13-5-3-4-6-20(13)33-21/h3-11,28H,2,12H2,1H3.
What are the key properties of ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate?
ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate has a molecular weight of 522.98 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]methylsulfonyl]-5-chloro-4-hydroxybenzoate is sourced from PubChem (CID 158908971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).