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

C23H17FO6S2 — CID 160873988

IUPAC3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid
SMILESCOc1cc(F)c(-c2cc3ccccc3s2)cc1CS(=O)(=O)c1cc(C(=O)O)ccc1O
InChIInChI=1S/C23H17FO6S2/c1-30-19-11-17(24)16(21-9-13-4-2-3-5-20(13)31-21)8-15(19)12-32(28,29)22-10-14(23(26)27)6-7-18(22)25/h2-11,25H,12H2,1H3,(H,26,27)
InChIKeySMDDTLPIOIFKLS-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.09
Rot. Bonds6

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

3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid (PubChem CID 160873988) has the molecular formula C23H17FO6S2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid
PubChem CID160873988
Molecular FormulaC23H17FO6S2
Molecular Weight472.52 g/mol
Exact Mass472.05
IUPAC Name3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid
SMILESCOc1cc(F)c(-c2cc3ccccc3s2)cc1CS(=O)(=O)c1cc(C(=O)O)ccc1O
InChIInChI=1S/C23H17FO6S2/c1-30-19-11-17(24)16(21-9-13-4-2-3-5-20(13)31-21)8-15(19)12-32(28,29)22-10-14(23(26)27)6-7-18(22)25/h2-11,25H,12H2,1H3,(H,26,27)
InChIKeySMDDTLPIOIFKLS-UHFFFAOYSA-N
XLogP5.09
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid (CID 160873988) is 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid is COc1cc(F)c(-c2cc3ccccc3s2)cc1CS(=O)(=O)c1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid?
The InChIKey is SMDDTLPIOIFKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FO6S2/c1-30-19-11-17(24)16(21-9-13-4-2-3-5-20(13)31-21)8-15(19)12-32(28,29)22-10-14(23(26)27)6-7-18(22)25/h2-11,25H,12H2,1H3,(H,26,27).
What are the key properties of 3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid?
3-[[5-(1-benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid has a molecular weight of 472.52 g/mol, XLogP of 5.09, 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]-4-hydroxybenzoic acid is sourced from PubChem (CID 160873988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).