2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane

C17H26O4S — CID 14443723

IUPAC2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane
SMILESC[C@H](CS(=O)(=O)c1ccccc1)C(C)(C)OC1CCCCO1
InChIInChI=1S/C17H26O4S/c1-14(13-22(18,19)15-9-5-4-6-10-15)17(2,3)21-16-11-7-8-12-20-16/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3/t14-,16?/m1/s1
InChIKeyBXLVDRBXXXGMES-IURRXHLWSA-N
MW326.46 g/mol
LogP3.42
Rot. Bonds6

About 2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane

2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane (PubChem CID 14443723) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane
PubChem CID14443723
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane
SMILESC[C@H](CS(=O)(=O)c1ccccc1)C(C)(C)OC1CCCCO1
InChIInChI=1S/C17H26O4S/c1-14(13-22(18,19)15-9-5-4-6-10-15)17(2,3)21-16-11-7-8-12-20-16/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3/t14-,16?/m1/s1
InChIKeyBXLVDRBXXXGMES-IURRXHLWSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
5-(benzenesulfonyl)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyran
CID 14913023
5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran
CID 72741045
2-[3-(Benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-yl]oxyoxane
CID 13988922
2-(1-Phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate
CID 18350153
3-(Benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane
CID 67894336
2-[3-Fluoro-4-[2-(oxan-2-yloxy)ethylsulfanyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140228417
2-[2-Fluoro-4-[2-(oxan-2-yloxy)ethylsulfanyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140228521
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane?
The IUPAC name of 2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane (CID 14443723) is 2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane.
What is the SMILES notation for 2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane?
The canonical SMILES for 2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane is C[C@H](CS(=O)(=O)c1ccccc1)C(C)(C)OC1CCCCO1.
What is the InChIKey of 2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane?
The InChIKey is BXLVDRBXXXGMES-IURRXHLWSA-N. The full InChI is InChI=1S/C17H26O4S/c1-14(13-22(18,19)15-9-5-4-6-10-15)17(2,3)21-16-11-7-8-12-20-16/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3/t14-,16?/m1/s1.
What are the key properties of 2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane?
2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane has a molecular weight of 326.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane is sourced from PubChem (CID 14443723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).