1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol

C18H22O4S — CID 47561427

IUPAC1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol
SMILESCc1ccc(CS(=O)(=O)CC(O)COc2cccc(C)c2)cc1
InChIInChI=1S/C18H22O4S/c1-14-6-8-16(9-7-14)12-23(20,21)13-17(19)11-22-18-5-3-4-15(2)10-18/h3-10,17,19H,11-13H2,1-2H3
InChIKeyFKDXIKCHXWYFDD-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.66
Rot. Bonds7

About 1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol

1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol (PubChem CID 47561427) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol.

Molecular Properties

Compound Name1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol
PubChem CID47561427
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol
SMILESCc1ccc(CS(=O)(=O)CC(O)COc2cccc(C)c2)cc1
InChIInChI=1S/C18H22O4S/c1-14-6-8-16(9-7-14)12-23(20,21)13-17(19)11-22-18-5-3-4-15(2)10-18/h3-10,17,19H,11-13H2,1-2H3
InChIKeyFKDXIKCHXWYFDD-UHFFFAOYSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenoxy)-3-[(3-methylphenyl)methylsulfonyl]propan-2-ol
CID 47559553
1-(3-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632284
1-(3-methylphenoxy)butan-2-ol
CID 13089920
1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol
CID 47560288
4-methoxy-1-(3-methylphenoxy)butan-2-ol
CID 117236744
1-(3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 4728846
N-[4-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]phenyl]methanesulfonamide
CID 14739889
(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 125487705
2-[[2-hydroxy-3-(3-methylphenoxy)propyl]-propan-2-ylamino]acetamide
CID 110882260
1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
CID 2725853
(2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
CID 6977008
1-benzylsulfonyl-3-methoxypropan-2-ol
CID 6456201

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol?
The IUPAC name of 1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol (CID 47561427) is 1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol.
What is the SMILES notation for 1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol?
The canonical SMILES for 1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol is Cc1ccc(CS(=O)(=O)CC(O)COc2cccc(C)c2)cc1.
What is the InChIKey of 1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol?
The InChIKey is FKDXIKCHXWYFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-14-6-8-16(9-7-14)12-23(20,21)13-17(19)11-22-18-5-3-4-15(2)10-18/h3-10,17,19H,11-13H2,1-2H3.
What are the key properties of 1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol?
1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol has a molecular weight of 334.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol is sourced from PubChem (CID 47561427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).