(1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol

C17H19NO3S — CID 134947656

IUPAC(1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc([C@@H](C)O)cc3C2)cc1
InChIInChI=1S/C17H19NO3S/c1-12-3-7-17(8-4-12)22(20,21)18-10-15-6-5-14(13(2)19)9-16(15)11-18/h3-9,13,19H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyNNOHENOCIURJFR-CYBMUJFWSA-N
MW317.41 g/mol
LogP2.75
Rot. Bonds3

About (1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol

(1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol (PubChem CID 134947656) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is (1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
PubChem CID134947656
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name(1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc([C@@H](C)O)cc3C2)cc1
InChIInChI=1S/C17H19NO3S/c1-12-3-7-17(8-4-12)22(20,21)18-10-15-6-5-14(13(2)19)9-16(15)11-18/h3-9,13,19H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyNNOHENOCIURJFR-CYBMUJFWSA-N
XLogP2.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol?
The IUPAC name of (1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol (CID 134947656) is (1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol.
What is the SMILES notation for (1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol?
The canonical SMILES for (1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol is Cc1ccc(S(=O)(=O)N2Cc3ccc([C@@H](C)O)cc3C2)cc1.
What is the InChIKey of (1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol?
The InChIKey is NNOHENOCIURJFR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12-3-7-17(8-4-12)22(20,21)18-10-15-6-5-14(13(2)19)9-16(15)11-18/h3-9,13,19H,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol?
(1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol has a molecular weight of 317.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol is sourced from PubChem (CID 134947656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).