(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol

C26H34O10S2 — CID 18648779

IUPAC(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol
SMILESCc1ccc(S(=O)(=O)[C@@](O)([C@H]2COC(C)(C)O2)[C@](O)([C@H]2COC(C)(C)O2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H34O10S2/c1-17-7-11-19(12-8-17)37(29,30)25(27,21-15-33-23(3,4)35-21)26(28,22-16-34-24(5,6)36-22)38(31,32)20-13-9-18(2)10-14-20/h7-14,21-22,27-28H,15-16H2,1-6H3/t21-,22-,25+,26+/m1/s1
InChIKeyYVEVWABLNORIMX-PWGHIRGTSA-N
MW570.68 g/mol
LogP2.23
Rot. Bonds7

About (1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol

(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol (PubChem CID 18648779) has the molecular formula C26H34O10S2 and a molecular weight of 570.68 g/mol. Its IUPAC name is (1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol
PubChem CID18648779
Molecular FormulaC26H34O10S2
Molecular Weight570.68 g/mol
Exact Mass570.16
IUPAC Name(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol
SMILESCc1ccc(S(=O)(=O)[C@@](O)([C@H]2COC(C)(C)O2)[C@](O)([C@H]2COC(C)(C)O2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H34O10S2/c1-17-7-11-19(12-8-17)37(29,30)25(27,21-15-33-23(3,4)35-21)26(28,22-16-34-24(5,6)36-22)38(31,32)20-13-9-18(2)10-14-20/h7-14,21-22,27-28H,15-16H2,1-6H3/t21-,22-,25+,26+/m1/s1
InChIKeyYVEVWABLNORIMX-PWGHIRGTSA-N
XLogP2.23
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol?
The IUPAC name of (1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol (CID 18648779) is (1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol.
What is the SMILES notation for (1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol?
The canonical SMILES for (1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol is Cc1ccc(S(=O)(=O)[C@@](O)([C@H]2COC(C)(C)O2)[C@](O)([C@H]2COC(C)(C)O2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol?
The InChIKey is YVEVWABLNORIMX-PWGHIRGTSA-N. The full InChI is InChI=1S/C26H34O10S2/c1-17-7-11-19(12-8-17)37(29,30)25(27,21-15-33-23(3,4)35-21)26(28,22-16-34-24(5,6)36-22)38(31,32)20-13-9-18(2)10-14-20/h7-14,21-22,27-28H,15-16H2,1-6H3/t21-,22-,25+,26+/m1/s1.
What are the key properties of (1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol?
(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol has a molecular weight of 570.68 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol is sourced from PubChem (CID 18648779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).