(4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one

C20H22O6S2 — CID 14932625

IUPAC(4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2COC(=O)C[C@H]2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22O6S2/c1-14-3-7-17(8-4-14)27(22,23)13-16-12-26-20(21)11-19(16)28(24,25)18-9-5-15(2)6-10-18/h3-10,16,19H,11-13H2,1-2H3/t16-,19-/m1/s1
InChIKeyWWCKNEDTPFLIIG-VQIMIIECSA-N
MW422.52 g/mol
LogP2.48
Rot. Bonds5

About (4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one

(4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one (PubChem CID 14932625) has the molecular formula C20H22O6S2 and a molecular weight of 422.52 g/mol. Its IUPAC name is (4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one.

Molecular Properties

Compound Name(4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one
PubChem CID14932625
Molecular FormulaC20H22O6S2
Molecular Weight422.52 g/mol
Exact Mass422.09
IUPAC Name(4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2COC(=O)C[C@H]2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22O6S2/c1-14-3-7-17(8-4-14)27(22,23)13-16-12-26-20(21)11-19(16)28(24,25)18-9-5-15(2)6-10-18/h3-10,16,19H,11-13H2,1-2H3/t16-,19-/m1/s1
InChIKeyWWCKNEDTPFLIIG-VQIMIIECSA-N
XLogP2.48
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one with MolForge

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Related Compounds

4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021
Ethyl 2-tosylpropanoate
CID 10848678
(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990859
(5R,6S)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990860
Diethyl 2,3-bis[(4-methylphenyl)sulfanyl]butanedioate
CID 220236
5-(benzenesulfonyl)-6-[(E)-styryl]tetrahydropyran-2-one
CID 5824036
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one?
The IUPAC name of (4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one (CID 14932625) is (4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one.
What is the SMILES notation for (4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one?
The canonical SMILES for (4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one is Cc1ccc(S(=O)(=O)C[C@H]2COC(=O)C[C@H]2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one?
The InChIKey is WWCKNEDTPFLIIG-VQIMIIECSA-N. The full InChI is InChI=1S/C20H22O6S2/c1-14-3-7-17(8-4-14)27(22,23)13-16-12-26-20(21)11-19(16)28(24,25)18-9-5-15(2)6-10-18/h3-10,16,19H,11-13H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of (4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one?
(4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one has a molecular weight of 422.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one is sourced from PubChem (CID 14932625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).