2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid

C19H19NO7S — CID 154481673

IUPAC2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1O[C@H]1C[C@@H](O)[C@H](NS(=O)(=O)c3ccccc3)[C@@H]21
InChIInChI=1S/C19H19NO7S/c21-13-9-15-17(18(13)20-28(24,25)11-5-2-1-3-6-11)12-7-4-8-14(19(12)27-15)26-10-16(22)23/h1-8,13,15,17-18,20-21H,9-10H2,(H,22,23)/t13-,15+,17+,18+/m1/s1
InChIKeyMFLHDTFRKVWIID-KCMWZYNZSA-N
MW405.43 g/mol
LogP1.11
Rot. Bonds6

About 2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid

2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 154481673) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
PubChem CID154481673
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Name2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1O[C@H]1C[C@@H](O)[C@H](NS(=O)(=O)c3ccccc3)[C@@H]21
InChIInChI=1S/C19H19NO7S/c21-13-9-15-17(18(13)20-28(24,25)11-5-2-1-3-6-11)12-7-4-8-14(19(12)27-15)26-10-16(22)23/h1-8,13,15,17-18,20-21H,9-10H2,(H,22,23)/t13-,15+,17+,18+/m1/s1
InChIKeyMFLHDTFRKVWIID-KCMWZYNZSA-N
XLogP1.11
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 154481673) is 2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is O=C(O)COc1cccc2c1O[C@H]1C[C@@H](O)[C@H](NS(=O)(=O)c3ccccc3)[C@@H]21.
What is the InChIKey of 2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The InChIKey is MFLHDTFRKVWIID-KCMWZYNZSA-N. The full InChI is InChI=1S/C19H19NO7S/c21-13-9-15-17(18(13)20-28(24,25)11-5-2-1-3-6-11)12-7-4-8-14(19(12)27-15)26-10-16(22)23/h1-8,13,15,17-18,20-21H,9-10H2,(H,22,23)/t13-,15+,17+,18+/m1/s1.
What are the key properties of 2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 405.43 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 154481673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).