1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene

C18H22O4S — CID 10903767

IUPAC1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene
SMILESCOc1ccc(COC[C@H](C)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H22O4S/c1-15(14-23(19,20)18-6-4-3-5-7-18)12-22-13-16-8-10-17(21-2)11-9-16/h3-11,15H,12-14H2,1-2H3/t15-/m0/s1
InChIKeyBBJCZMALDQZQIP-HNNXBMFYSA-N
MW334.44 g/mol
LogP3.32
Rot. Bonds8

About 1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene

1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene (PubChem CID 10903767) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene
PubChem CID10903767
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene
SMILESCOc1ccc(COC[C@H](C)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H22O4S/c1-15(14-23(19,20)18-6-4-3-5-7-18)12-22-13-16-8-10-17(21-2)11-9-16/h3-11,15H,12-14H2,1-2H3/t15-/m0/s1
InChIKeyBBJCZMALDQZQIP-HNNXBMFYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11016031
(2R)-1-benzylsulfonyl-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977010
1-[2-(benzenesulfonylmethyl)prop-2-enoxymethyl]-4-methoxybenzene
CID 10592693
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6976990
1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene
CID 67568906
(2R,4S)-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylheptan-1-ol
CID 71079760
1-(2,4-dimethylpent-4-enoxymethyl)-4-methoxybenzene
CID 78130053
(3R,7R,11S,15S,18S,22S,26R,30R)-17-(benzenesulfonyl)-1-[(2S)-1-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropan-2-yl]oxy-32-[(2S)-2-[(3R,7R,11S,15S)-16-[(4-methoxyphenyl)methoxy]-3,7,11,15-tetramethylhexadecoxy]-3-phenylmethoxypropoxy]-3,7,11,15,18,22,26,30-octamethyldotriacontan-16-ol
CID 10510773
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680
3-(benzenesulfonyl)-2-methylpropan-1-amine
CID 64698178

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene?
The IUPAC name of 1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene (CID 10903767) is 1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene is COc1ccc(COC[C@H](C)CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene?
The InChIKey is BBJCZMALDQZQIP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-15(14-23(19,20)18-6-4-3-5-7-18)12-22-13-16-8-10-17(21-2)11-9-16/h3-11,15H,12-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene?
1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene has a molecular weight of 334.44 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene is sourced from PubChem (CID 10903767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).