3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid

C23H16F2O6S2 — CID 158011233

IUPAC3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid
SMILESCOc1cc(F)c(-c2cc3ccccc3s2)cc1CS(=O)(=O)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C23H16F2O6S2/c1-31-18-10-16(24)15(20-8-12-4-2-3-5-19(12)32-20)6-14(18)11-33(29,30)21-9-13(23(27)28)7-17(25)22(21)26/h2-10,26H,11H2,1H3,(H,27,28)
InChIKeyFEXGZQGWIWOFSM-UHFFFAOYSA-N
MW490.51 g/mol
LogP5.23
Rot. Bonds6

About 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid

3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid (PubChem CID 158011233) has the molecular formula C23H16F2O6S2 and a molecular weight of 490.51 g/mol. Its IUPAC name is 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid
PubChem CID158011233
Molecular FormulaC23H16F2O6S2
Molecular Weight490.51 g/mol
Exact Mass490.04
IUPAC Name3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid
SMILESCOc1cc(F)c(-c2cc3ccccc3s2)cc1CS(=O)(=O)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C23H16F2O6S2/c1-31-18-10-16(24)15(20-8-12-4-2-3-5-19(12)32-20)6-14(18)11-33(29,30)21-9-13(23(27)28)7-17(25)22(21)26/h2-10,26H,11H2,1H3,(H,27,28)
InChIKeyFEXGZQGWIWOFSM-UHFFFAOYSA-N
XLogP5.23
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 17762996
CID 17762996
CID 21851999
CID 21851999
CID 157742683
CID 157742683
CID 158908971
CID 158908971
CID 160849587
CID 160849587
CID 160873988
CID 160873988
CID 167536476
CID 167536476
CID 167545188
CID 167545188
CID 167546404
CID 167546404
CID 167564950
CID 167564950
CID 167567497
CID 167567497
CID 167585153
CID 167585153

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid?
The IUPAC name of 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid (CID 158011233) is 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid is COc1cc(F)c(-c2cc3ccccc3s2)cc1CS(=O)(=O)c1cc(C(=O)O)cc(F)c1O.
What is the InChIKey of 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid?
The InChIKey is FEXGZQGWIWOFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2O6S2/c1-31-18-10-16(24)15(20-8-12-4-2-3-5-19(12)32-20)6-14(18)11-33(29,30)21-9-13(23(27)28)7-17(25)22(21)26/h2-10,26H,11H2,1H3,(H,27,28).
What are the key properties of 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid?
3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid has a molecular weight of 490.51 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid is sourced from PubChem (CID 158011233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).