dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate

C14H15ClO8S2 — CID 6976360

IUPACdimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
SMILESCOC(=O)[C@H]1C(c2ccc(Cl)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C14H15ClO8S2/c1-22-13(16)11-10(8-3-5-9(15)6-4-8)12(14(17)23-2)25(20,21)7-24(11,18)19/h3-6,10-12H,7H2,1-2H3/t11-,12-/m1/s1
InChIKeyTYXVKAYTMAVUHG-VXGBXAGGSA-N
MW410.85 g/mol
LogP0.31
Rot. Bonds3

About dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate

dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate (PubChem CID 6976360) has the molecular formula C14H15ClO8S2 and a molecular weight of 410.85 g/mol. Its IUPAC name is dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
PubChem CID6976360
Molecular FormulaC14H15ClO8S2
Molecular Weight410.85 g/mol
Exact Mass409.99
IUPAC Namedimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
SMILESCOC(=O)[C@H]1C(c2ccc(Cl)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C14H15ClO8S2/c1-22-13(16)11-10(8-3-5-9(15)6-4-8)12(14(17)23-2)25(20,21)7-24(11,18)19/h3-6,10-12H,7H2,1-2H3/t11-,12-/m1/s1
InChIKeyTYXVKAYTMAVUHG-VXGBXAGGSA-N
XLogP0.31
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate
CID 988542
dimethyl (4S,6S)-5-[4-(dimethylamino)phenyl]-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
CID 11860885
5-(4-chlorophenyl)bicyclo[2.1.0]pentane;methyl propanoate
CID 174373098
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate
CID 96530360
methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
CID 10538912
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate
CID 10730924
methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate
CID 24976381
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl (4R)-4,6-bis(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541452
methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate
CID 171633291

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
The IUPAC name of dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate (CID 6976360) is dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate.
What is the SMILES notation for dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
The canonical SMILES for dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate is COC(=O)[C@H]1C(c2ccc(Cl)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O.
What is the InChIKey of dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
The InChIKey is TYXVKAYTMAVUHG-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H15ClO8S2/c1-22-13(16)11-10(8-3-5-9(15)6-4-8)12(14(17)23-2)25(20,21)7-24(11,18)19/h3-6,10-12H,7H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate has a molecular weight of 410.85 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate is sourced from PubChem (CID 6976360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).