(5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane

C16H22O4S — CID 134936612

IUPAC(5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)[C@H]2CCCO[C@@]23CCCCO3)cc1
InChIInChI=1S/C16H22O4S/c1-13-6-8-14(9-7-13)21(17,18)15-5-4-12-20-16(15)10-2-3-11-19-16/h6-9,15H,2-5,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyZQQPCZYKPLJYIY-HOTGVXAUSA-N
MW310.41 g/mol
LogP2.84
Rot. Bonds2

About (5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane

(5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane (PubChem CID 134936612) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is (5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane
PubChem CID134936612
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name(5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)[C@H]2CCCO[C@@]23CCCCO3)cc1
InChIInChI=1S/C16H22O4S/c1-13-6-8-14(9-7-13)21(17,18)15-5-4-12-20-16(15)10-2-3-11-19-16/h6-9,15H,2-5,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyZQQPCZYKPLJYIY-HOTGVXAUSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
1-[5-(2,2-Dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene
CID 11132409
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
(2S,3R,3aS,7aS)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11371556
(2S,3S,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11450958
1-[1-(2,2-Dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
CID 134905799
2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxan-2-ol
CID 135060236
2-Methyl-3-((4-methylphenyl)sulfinyl)-1,7-dioxaspiro[5.5]undec-2-ene
CID 386664
4-(2,5-Difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol
CID 142260279
Fluoro-[4-[2-(oxan-2-yloxy)ethyl]phenyl]-di(propan-2-yl)-lambda4-sulfane
CID 143652407
(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 (5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of (5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane (CID 134936612) is (5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for (5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for (5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane is Cc1ccc(S(=O)(=O)[C@H]2CCCO[C@@]23CCCCO3)cc1.
What is the InChIKey of (5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane?
The InChIKey is ZQQPCZYKPLJYIY-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22O4S/c1-13-6-8-14(9-7-13)21(17,18)15-5-4-12-20-16(15)10-2-3-11-19-16/h6-9,15H,2-5,10-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of (5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane?
(5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane has a molecular weight of 310.41 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 134936612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).