sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate

C44H42NaO14S2+ — CID 54600730

IUPACsodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
SMILESCOc1c(OCc2ccccc2)c(OCc2ccccc2)cc(COS(=O)(=O)O)c1-c1c(COS(=O)(=O)O)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC.[Na+]
InChIInChI=1S/C44H42O14S2.Na/c1-51-43-39(35(29-57-59(45,46)47)23-37(53-25-31-15-7-3-8-16-31)41(43)55-27-33-19-11-5-12-20-33)40-36(30-58-60(48,49)50)24-38(54-26-32-17-9-4-10-18-32)42(44(40)52-2)56-28-34-21-13-6-14-22-34;/h3-24H,25-30H2,1-2H3,(H,45,46,47)(H,48,49,50);/q;+1
InChIKeyFBGHVFQLDBEGNR-UHFFFAOYSA-N
MW881.93 g/mol
LogP5.33
Rot. Bonds21

About sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate

sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate (PubChem CID 54600730) has the molecular formula C44H42NaO14S2+ and a molecular weight of 881.93 g/mol. Its IUPAC name is sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate.

Molecular Properties

Compound Namesodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
PubChem CID54600730
Molecular FormulaC44H42NaO14S2+
Molecular Weight881.93 g/mol
Exact Mass881.19
IUPAC Namesodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
SMILESCOc1c(OCc2ccccc2)c(OCc2ccccc2)cc(COS(=O)(=O)O)c1-c1c(COS(=O)(=O)O)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC.[Na+]
InChIInChI=1S/C44H42O14S2.Na/c1-51-43-39(35(29-57-59(45,46)47)23-37(53-25-31-15-7-3-8-16-31)41(43)55-27-33-19-11-5-12-20-33)40-36(30-58-60(48,49)50)24-38(54-26-32-17-9-4-10-18-32)42(44(40)52-2)56-28-34-21-13-6-14-22-34;/h3-24H,25-30H2,1-2H3,(H,45,46,47)(H,48,49,50);/q;+1
InChIKeyFBGHVFQLDBEGNR-UHFFFAOYSA-N
XLogP5.33
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.93
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate with MolForge

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Related Compounds

benzyl hydrogen sulfate
CID 20818
[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
CID 102022862
[(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate
CID 11125399
(E)-3-[3,4,5-tris(phenylmethoxy)phenyl]prop-2-en-1-ol
CID 11775336
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
4-[4-[4-[4-[4-[4-[2,3-dimethoxy-4-(2-methoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-1-[4-[4-[4-[4-[4-[4-[2,3-dimethoxy-4-(2-methoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2-hydroxy-3-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-ol
CID 101274377
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132
sodium 5-methoxy-2-phenylmethoxybenzenesulfonate
CID 112758476
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691
[(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol
CID 11135117
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060

Frequently Asked Questions

What is the IUPAC name of sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate?
The IUPAC name of sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate (CID 54600730) is sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate.
What is the SMILES notation for sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate?
The canonical SMILES for sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate is COc1c(OCc2ccccc2)c(OCc2ccccc2)cc(COS(=O)(=O)O)c1-c1c(COS(=O)(=O)O)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC.[Na+].
What is the InChIKey of sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate?
The InChIKey is FBGHVFQLDBEGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O14S2.Na/c1-51-43-39(35(29-57-59(45,46)47)23-37(53-25-31-15-7-3-8-16-31)41(43)55-27-33-19-11-5-12-20-33)40-36(30-58-60(48,49)50)24-38(54-26-32-17-9-4-10-18-32)42(44(40)52-2)56-28-34-21-13-6-14-22-34;/h3-24H,25-30H2,1-2H3,(H,45,46,47)(H,48,49,50);/q;+1.
What are the key properties of sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate?
sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate has a molecular weight of 881.93 g/mol, XLogP of 5.33, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate is sourced from PubChem (CID 54600730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).