(4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one

C18H22O5S — CID 94037546

IUPAC(4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
SMILESCC1(CC[C@]2(S(=O)(=O)c3ccccc3)C=CC(=O)CC2)OCCO1
InChIInChI=1S/C18H22O5S/c1-17(22-13-14-23-17)11-12-18(9-7-15(19)8-10-18)24(20,21)16-5-3-2-4-6-16/h2-7,9H,8,10-14H2,1H3/t18-/m0/s1
InChIKeyKHOYMUHFOKCVPB-SFHVURJKSA-N
MW350.44 g/mol
LogP2.66
Rot. Bonds5

About (4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one

(4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one (PubChem CID 94037546) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is (4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
PubChem CID94037546
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name(4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
SMILESCC1(CC[C@]2(S(=O)(=O)c3ccccc3)C=CC(=O)CC2)OCCO1
InChIInChI=1S/C18H22O5S/c1-17(22-13-14-23-17)11-12-18(9-7-15(19)8-10-18)24(20,21)16-5-3-2-4-6-16/h2-7,9H,8,10-14H2,1H3/t18-/m0/s1
InChIKeyKHOYMUHFOKCVPB-SFHVURJKSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
2-(Benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 10805652
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
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
4,4-Dimethyl-1-(2-methyl-1,3-dioxolan-2-YL)-2-(phenylsulfonyl)-6-hepten-3-one
CID 117069625
3-[1-(Benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one
CID 134983535
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396
2-(Benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one
CID 135050251
O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate
CID 101250316
1-[7-(Benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one
CID 15727661
Methyl 2-[4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylsulfonyl]phenyl]acetate
CID 20197581

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one?
The IUPAC name of (4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one (CID 94037546) is (4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one is CC1(CC[C@]2(S(=O)(=O)c3ccccc3)C=CC(=O)CC2)OCCO1.
What is the InChIKey of (4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one?
The InChIKey is KHOYMUHFOKCVPB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22O5S/c1-17(22-13-14-23-17)11-12-18(9-7-15(19)8-10-18)24(20,21)16-5-3-2-4-6-16/h2-7,9H,8,10-14H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one?
(4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one has a molecular weight of 350.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 94037546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).