(4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane

C12H16ClNO4S — CID 129085548

IUPAC(4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](COS(N)=O)[C@H](c2ccccc2Cl)O1
InChIInChI=1S/C12H16ClNO4S/c1-12(2)17-10(7-16-19(14)15)11(18-12)8-5-3-4-6-9(8)13/h3-6,10-11H,7,14H2,1-2H3/t10-,11-,19?/m0/s1
InChIKeyJGCQFZSALDRPSP-JDSCLEBSSA-N
MW305.78 g/mol
LogP2.09
Rot. Bonds4

About (4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane

(4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane (PubChem CID 129085548) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is (4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane
PubChem CID129085548
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name(4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](COS(N)=O)[C@H](c2ccccc2Cl)O1
InChIInChI=1S/C12H16ClNO4S/c1-12(2)17-10(7-16-19(14)15)11(18-12)8-5-3-4-6-9(8)13/h3-6,10-11H,7,14H2,1-2H3/t10-,11-,19?/m0/s1
InChIKeyJGCQFZSALDRPSP-JDSCLEBSSA-N
XLogP2.09
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane with MolForge

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Related Compounds

[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 91810302
2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline
CID 163899363
(4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 118141605
(4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 122638275
methyl (4R)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 175424082
S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine
CID 129085034
[5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 123972056
[(4R,5R)-5-(2-fluorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 90027428
2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate
CID 90026864
2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate
CID 118379152
2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate
CID 144861581
(4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane
CID 141385220

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane (CID 129085548) is (4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane is CC1(C)O[C@@H](COS(N)=O)[C@H](c2ccccc2Cl)O1.
What is the InChIKey of (4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane?
The InChIKey is JGCQFZSALDRPSP-JDSCLEBSSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-12(2)17-10(7-16-19(14)15)11(18-12)8-5-3-4-6-9(8)13/h3-6,10-11H,7,14H2,1-2H3/t10-,11-,19?/m0/s1.
What are the key properties of (4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane?
(4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane has a molecular weight of 305.78 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane is sourced from PubChem (CID 129085548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).