2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene

C46H48O11S — CID 70298828

IUPAC2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene
SMILESCOc1cccc(C(OC(c2ccccc2)(c2ccccc2)c2cccc(OC)c2OC)(c2ccccc2)c2ccccc2)c1OC.O=S(=O)(CC(O)O)CC(O)O
InChIInChI=1S/C42H38O5.C4H10O6S/c1-43-37-29-17-27-35(39(37)45-3)41(31-19-9-5-10-20-31,32-21-11-6-12-22-32)47-42(33-23-13-7-14-24-33,34-25-15-8-16-26-34)36-28-18-30-38(44-2)40(36)46-4;5-3(6)1-11(9,10)2-4(7)8/h5-30H,1-4H3;3-8H,1-2H2
InChIKeySLJZOFBYJQGEQZ-UHFFFAOYSA-N
MW808.95 g/mol
LogP6.04
Rot. Bonds16

About 2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene

2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene (PubChem CID 70298828) has the molecular formula C46H48O11S and a molecular weight of 808.95 g/mol. Its IUPAC name is 2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene.

Molecular Properties

Compound Name2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene
PubChem CID70298828
Molecular FormulaC46H48O11S
Molecular Weight808.95 g/mol
Exact Mass808.29
IUPAC Name2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene
SMILESCOc1cccc(C(OC(c2ccccc2)(c2ccccc2)c2cccc(OC)c2OC)(c2ccccc2)c2ccccc2)c1OC.O=S(=O)(CC(O)O)CC(O)O
InChIInChI=1S/C42H38O5.C4H10O6S/c1-43-37-29-17-27-35(39(37)45-3)41(31-19-9-5-10-20-31,32-21-11-6-12-22-32)47-42(33-23-13-7-14-24-33,34-25-15-8-16-26-34)36-28-18-30-38(44-2)40(36)46-4;5-3(6)1-11(9,10)2-4(7)8/h5-30H,1-4H3;3-8H,1-2H2
InChIKeySLJZOFBYJQGEQZ-UHFFFAOYSA-N
XLogP6.04
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.95
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2,3-dimethoxyphenyl)-diphenylmethyl]phosphonic acid
CID 67379044
3-[(2,3-dimethoxyphenyl)-diphenylmethoxy]carbonyltridecanoic acid
CID 67677231
3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
CID 66869908
6-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]amino]pyridine-3-carboxylic acid
CID 87361978
1,1-bis(2,3-dimethoxyphenyl)ethanol
CID 126607821
1-[ethylsulfonyl-(2-methoxyphenyl)-phenylmethyl]-2-methoxybenzene
CID 70298562
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
2-amino-1-[bis(2-methoxyphenyl)-phenylmethoxy]propan-1-ol
CID 67730640
2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-1-hydroxypiperidine
CID 67677363
(2S)-1,1-bis(2-methoxyphenyl)propane-1,2-diol
CID 7707238
(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
3-[(2-methoxyphenyl)-diphenylmethoxy]propan-1-ol
CID 67427364

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene?
The IUPAC name of 2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene (CID 70298828) is 2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene.
What is the SMILES notation for 2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene?
The canonical SMILES for 2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene is COc1cccc(C(OC(c2ccccc2)(c2ccccc2)c2cccc(OC)c2OC)(c2ccccc2)c2ccccc2)c1OC.O=S(=O)(CC(O)O)CC(O)O.
What is the InChIKey of 2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene?
The InChIKey is SLJZOFBYJQGEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O5.C4H10O6S/c1-43-37-29-17-27-35(39(37)45-3)41(31-19-9-5-10-20-31,32-21-11-6-12-22-32)47-42(33-23-13-7-14-24-33,34-25-15-8-16-26-34)36-28-18-30-38(44-2)40(36)46-4;5-3(6)1-11(9,10)2-4(7)8/h5-30H,1-4H3;3-8H,1-2H2.
What are the key properties of 2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene?
2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene has a molecular weight of 808.95 g/mol, XLogP of 6.04, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dihydroxyethylsulfonyl)ethane-1,1-diol;1-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]-diphenylmethyl]-2,3-dimethoxybenzene is sourced from PubChem (CID 70298828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).