[4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol

C18H23NO3S — CID 11667133

IUPAC[4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)CC=C1CO
InChIInChI=1S/C18H23NO3S/c1-13-4-6-16(7-5-13)23(21,22)19-10-17-14(2)15(11-20)8-9-18(17,3)12-19/h4-8,20H,9-12H2,1-3H3
InChIKeyXOAUKQFNGIRVDK-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.64
Rot. Bonds3

About [4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol

[4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol (PubChem CID 11667133) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is [4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol.

Molecular Properties

Compound Name[4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol
PubChem CID11667133
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name[4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)CC=C1CO
InChIInChI=1S/C18H23NO3S/c1-13-4-6-16(7-5-13)23(21,22)19-10-17-14(2)15(11-20)8-9-18(17,3)12-19/h4-8,20H,9-12H2,1-3H3
InChIKeyXOAUKQFNGIRVDK-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol?
The IUPAC name of [4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol (CID 11667133) is [4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol.
What is the SMILES notation for [4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol?
The canonical SMILES for [4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol is CC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)CC=C1CO.
What is the InChIKey of [4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol?
The InChIKey is XOAUKQFNGIRVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-13-4-6-16(7-5-13)23(21,22)19-10-17-14(2)15(11-20)8-9-18(17,3)12-19/h4-8,20H,9-12H2,1-3H3.
What are the key properties of [4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol?
[4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol has a molecular weight of 333.45 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol is sourced from PubChem (CID 11667133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).