2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one

C22H30O6S — CID 135034395

IUPAC2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)CC1CC(C)CC(=O)C1(C[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30O6S/c1-15-10-17(12-16(2)23)22(20(24)11-15,13-18-14-27-21(3,4)28-18)29(25,26)19-8-6-5-7-9-19/h5-9,15,17-18H,10-14H2,1-4H3/t15?,17?,18-,22?/m0/s1
InChIKeyGSNJUQWMRHTNMQ-JYVNYUMNSA-N
MW422.54 g/mol
LogP3.34
Rot. Bonds6

About 2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one

2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one (PubChem CID 135034395) has the molecular formula C22H30O6S and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
PubChem CID135034395
Molecular FormulaC22H30O6S
Molecular Weight422.54 g/mol
Exact Mass422.18
IUPAC Name2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)CC1CC(C)CC(=O)C1(C[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30O6S/c1-15-10-17(12-16(2)23)22(20(24)11-15,13-18-14-27-21(3,4)28-18)29(25,26)19-8-6-5-7-9-19/h5-9,15,17-18H,10-14H2,1-4H3/t15?,17?,18-,22?/m0/s1
InChIKeyGSNJUQWMRHTNMQ-JYVNYUMNSA-N
XLogP3.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Hysnsxupbbzidi-ltpicjtisa-
CID 14682680
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
(2S,3S,5R)-2-(benzenesulfonyl)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 71578777
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
2-(benzenesulfonyl)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 132514267
1-[(2R)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 135033912
1-[(8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one
CID 135034004
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396
1-[(2S)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 135034472
1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one
CID 139040774

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one (CID 135034395) is 2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one is CC(=O)CC1CC(C)CC(=O)C1(C[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one?
The InChIKey is GSNJUQWMRHTNMQ-JYVNYUMNSA-N. The full InChI is InChI=1S/C22H30O6S/c1-15-10-17(12-16(2)23)22(20(24)11-15,13-18-14-27-21(3,4)28-18)29(25,26)19-8-6-5-7-9-19/h5-9,15,17-18H,10-14H2,1-4H3/t15?,17?,18-,22?/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one?
2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one has a molecular weight of 422.54 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 135034395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).