(2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane

C21H26O4S — CID 11406199

IUPAC(2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane
SMILESCc1ccc(S(=O)(=O)C[C@@H]2C[C@H](C(C)C)O[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C21H26O4S/c1-15(2)20-13-18(24-21(25-20)17-7-5-4-6-8-17)14-26(22,23)19-11-9-16(3)10-12-19/h4-12,15,18,20-21H,13-14H2,1-3H3/t18-,20+,21+/m0/s1
InChIKeyUNDPZVLEQVLOEY-CEWLAPEOSA-N
MW374.50 g/mol
LogP4.30
Rot. Bonds5

About (2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane

(2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane (PubChem CID 11406199) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is (2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane
PubChem CID11406199
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name(2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane
SMILESCc1ccc(S(=O)(=O)C[C@@H]2C[C@H](C(C)C)O[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C21H26O4S/c1-15(2)20-13-18(24-21(25-20)17-7-5-4-6-8-17)14-26(22,23)19-11-9-16(3)10-12-19/h4-12,15,18,20-21H,13-14H2,1-3H3/t18-,20+,21+/m0/s1
InChIKeyUNDPZVLEQVLOEY-CEWLAPEOSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
3-Methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene
CID 10520987
Orthobenzoic acid, p-(methylsulfonyl)-, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol
CID 175738
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
[Acetyloxy-(4-methylsulfonylphenyl)methyl] acetate
CID 2825050
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
(2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 164675242
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
4-(Methylsulfonyl)benzaldehyde dimethyl acetal
CID 13596601
2-(4-Methylsulfonylphenyl)-1,3-dioxolane
CID 71221830

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane?
The IUPAC name of (2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane (CID 11406199) is (2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane.
What is the SMILES notation for (2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane?
The canonical SMILES for (2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane is Cc1ccc(S(=O)(=O)C[C@@H]2C[C@H](C(C)C)O[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of (2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane?
The InChIKey is UNDPZVLEQVLOEY-CEWLAPEOSA-N. The full InChI is InChI=1S/C21H26O4S/c1-15(2)20-13-18(24-21(25-20)17-7-5-4-6-8-17)14-26(22,23)19-11-9-16(3)10-12-19/h4-12,15,18,20-21H,13-14H2,1-3H3/t18-,20+,21+/m0/s1.
What are the key properties of (2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane?
(2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane has a molecular weight of 374.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 11406199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).