2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane

C18H28O4S — CID 139881595

IUPAC2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane
SMILESCC[C@H](CS(=O)(=O)c1ccccc1)C(C)(C)OC1CCCCO1
InChIInChI=1S/C18H28O4S/c1-4-15(14-23(19,20)16-10-6-5-7-11-16)18(2,3)22-17-12-8-9-13-21-17/h5-7,10-11,15,17H,4,8-9,12-14H2,1-3H3/t15-,17?/m1/s1
InChIKeyVILAHJRELDNEOX-LDCVWXEPSA-N
MW340.49 g/mol
LogP3.81
Rot. Bonds7

About 2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane

2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane (PubChem CID 139881595) has the molecular formula C18H28O4S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane
PubChem CID139881595
Molecular FormulaC18H28O4S
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Name2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane
SMILESCC[C@H](CS(=O)(=O)c1ccccc1)C(C)(C)OC1CCCCO1
InChIInChI=1S/C18H28O4S/c1-4-15(14-23(19,20)16-10-6-5-7-11-16)18(2,3)22-17-12-8-9-13-21-17/h5-7,10-11,15,17H,4,8-9,12-14H2,1-3H3/t15-,17?/m1/s1
InChIKeyVILAHJRELDNEOX-LDCVWXEPSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran
CID 72741045
(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
2-[3-(Benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-yl]oxyoxane
CID 13988922
3-(Benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane
CID 67894336
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
CID 151626620
2H-Pyran, 2-[1,1-dimethyl-3-(phenylsulfonyl)propoxy]tetrahydro-
CID 11045209
2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxolane
CID 13964866
(5S,6S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
CID 9973667
[(2R,3S)-3-(methoxymethoxy)-2,4-dimethylpentyl]sulfonylbenzene
CID 10425254
(4S)-4-(benzenesulfonylmethyl)-2,2,4,6,6-pentamethyl-1,3-dioxane
CID 10567116
(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
CID 10753455

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane?
The IUPAC name of 2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane (CID 139881595) is 2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane.
What is the SMILES notation for 2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane?
The canonical SMILES for 2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane is CC[C@H](CS(=O)(=O)c1ccccc1)C(C)(C)OC1CCCCO1.
What is the InChIKey of 2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane?
The InChIKey is VILAHJRELDNEOX-LDCVWXEPSA-N. The full InChI is InChI=1S/C18H28O4S/c1-4-15(14-23(19,20)16-10-6-5-7-11-16)18(2,3)22-17-12-8-9-13-21-17/h5-7,10-11,15,17H,4,8-9,12-14H2,1-3H3/t15-,17?/m1/s1.
What are the key properties of 2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane?
2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane has a molecular weight of 340.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(benzenesulfonylmethyl)-2-methylpentan-2-yl]oxyoxane is sourced from PubChem (CID 139881595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).