(2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide

C34H36O7S2 — CID 45139554

IUPAC(2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)[C@@H](C(COCc3ccccc3)OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H36O7S2/c1-26-17-19-30(20-18-26)43(37,38)32-25-42(35,36)34(33(32)41-23-29-15-9-4-10-16-29)31(40-22-28-13-7-3-8-14-28)24-39-21-27-11-5-2-6-12-27/h2-20,31-34H,21-25H2,1H3/t31?,32-,33+,34+/m1/s1
InChIKeyOKFOMYLNEAIXQQ-OYKWTTPJSA-N
MW620.79 g/mol
LogP5.32
Rot. Bonds13

About (2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide

(2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide (PubChem CID 45139554) has the molecular formula C34H36O7S2 and a molecular weight of 620.79 g/mol. Its IUPAC name is (2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide.

Molecular Properties

Compound Name(2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide
PubChem CID45139554
Molecular FormulaC34H36O7S2
Molecular Weight620.79 g/mol
Exact Mass620.19
IUPAC Name(2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)[C@@H](C(COCc3ccccc3)OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H36O7S2/c1-26-17-19-30(20-18-26)43(37,38)32-25-42(35,36)34(33(32)41-23-29-15-9-4-10-16-29)31(40-22-28-13-7-3-8-14-28)24-39-21-27-11-5-2-6-12-27/h2-20,31-34H,21-25H2,1H3/t31?,32-,33+,34+/m1/s1
InChIKeyOKFOMYLNEAIXQQ-OYKWTTPJSA-N
XLogP5.32
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499848
(2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499855
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
(2R,3S,4R,4aS,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499846
(2R,3S,4R,4aS,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499847
(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499850
(2R,3S,4R,4aS,10bR)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499851
(2R,3S,4R,4aS,10bR)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499853
(2R,3S,4R,4aS,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499854
(2R,3S,4R,4aS,6R,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 118715659
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide?
The IUPAC name of (2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide (CID 45139554) is (2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide.
What is the SMILES notation for (2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide?
The canonical SMILES for (2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide is Cc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)[C@@H](C(COCc3ccccc3)OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide?
The InChIKey is OKFOMYLNEAIXQQ-OYKWTTPJSA-N. The full InChI is InChI=1S/C34H36O7S2/c1-26-17-19-30(20-18-26)43(37,38)32-25-42(35,36)34(33(32)41-23-29-15-9-4-10-16-29)31(40-22-28-13-7-3-8-14-28)24-39-21-27-11-5-2-6-12-27/h2-20,31-34H,21-25H2,1H3/t31?,32-,33+,34+/m1/s1.
What are the key properties of (2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide?
(2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide has a molecular weight of 620.79 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxythiolane 1,1-dioxide is sourced from PubChem (CID 45139554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).