3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol

C18H23NO3S — CID 24749321

IUPAC3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol
SMILESCc1ccc(S(=O)(=O)N2CC3=C[C@@H](CCCO)C=C[C@H]3C2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-4-8-18(9-5-14)23(21,22)19-12-16-7-6-15(3-2-10-20)11-17(16)13-19/h4-9,11,15-16,20H,2-3,10,12-13H2,1H3/t15-,16-/m0/s1
InChIKeyOKODRSYOIZCLRW-HOTGVXAUSA-N
MW333.45 g/mol
LogP2.50
Rot. Bonds5

About 3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol

3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol (PubChem CID 24749321) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol
PubChem CID24749321
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol
SMILESCc1ccc(S(=O)(=O)N2CC3=C[C@@H](CCCO)C=C[C@H]3C2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-4-8-18(9-5-14)23(21,22)19-12-16-7-6-15(3-2-10-20)11-17(16)13-19/h4-9,11,15-16,20H,2-3,10,12-13H2,1H3/t15-,16-/m0/s1
InChIKeyOKODRSYOIZCLRW-HOTGVXAUSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol?
The IUPAC name of 3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol (CID 24749321) is 3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol.
What is the SMILES notation for 3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol?
The canonical SMILES for 3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol is Cc1ccc(S(=O)(=O)N2CC3=C[C@@H](CCCO)C=C[C@H]3C2)cc1.
What is the InChIKey of 3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol?
The InChIKey is OKODRSYOIZCLRW-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-14-4-8-18(9-5-14)23(21,22)19-12-16-7-6-15(3-2-10-20)11-17(16)13-19/h4-9,11,15-16,20H,2-3,10,12-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of 3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol?
3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol has a molecular weight of 333.45 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol is sourced from PubChem (CID 24749321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).