6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid

C21H28O6S — CID 57098281

IUPAC6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid
SMILESCC1CCC2CC(C(O)C(C)S(=O)(=O)c3ccccc3)CC(=O)C2C1C(=O)O
InChIInChI=1S/C21H28O6S/c1-12-8-9-14-10-15(11-17(22)19(14)18(12)21(24)25)20(23)13(2)28(26,27)16-6-4-3-5-7-16/h3-7,12-15,18-20,23H,8-11H2,1-2H3,(H,24,25)
InChIKeyKEOYMLUOGBSLHY-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.55
Rot. Bonds5

About 6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid

6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid (PubChem CID 57098281) has the molecular formula C21H28O6S and a molecular weight of 408.52 g/mol. Its IUPAC name is 6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid
PubChem CID57098281
Molecular FormulaC21H28O6S
Molecular Weight408.52 g/mol
Exact Mass408.16
IUPAC Name6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid
SMILESCC1CCC2CC(C(O)C(C)S(=O)(=O)c3ccccc3)CC(=O)C2C1C(=O)O
InChIInChI=1S/C21H28O6S/c1-12-8-9-14-10-15(11-17(22)19(14)18(12)21(24)25)20(23)13(2)28(26,27)16-6-4-3-5-7-16/h3-7,12-15,18-20,23H,8-11H2,1-2H3,(H,24,25)
InChIKeyKEOYMLUOGBSLHY-UHFFFAOYSA-N
XLogP2.55
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid?
The IUPAC name of 6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid (CID 57098281) is 6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid?
The canonical SMILES for 6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid is CC1CCC2CC(C(O)C(C)S(=O)(=O)c3ccccc3)CC(=O)C2C1C(=O)O.
What is the InChIKey of 6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid?
The InChIKey is KEOYMLUOGBSLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6S/c1-12-8-9-14-10-15(11-17(22)19(14)18(12)21(24)25)20(23)13(2)28(26,27)16-6-4-3-5-7-16/h3-7,12-15,18-20,23H,8-11H2,1-2H3,(H,24,25).
What are the key properties of 6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid?
6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid has a molecular weight of 408.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 57098281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).