3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate

C33H33O7S-3 — CID 59148495

IUPAC3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate
SMILESO=S(=O)(O)OC(CC(CC([O-])c1ccccc1)(CC([O-])c1ccccc1)CC([O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33O7S/c34-29(25-13-5-1-6-14-25)21-33(22-30(35)26-15-7-2-8-16-26,23-31(36)27-17-9-3-10-18-27)24-32(40-41(37,38)39)28-19-11-4-12-20-28/h1-20,29-32H,21-24H2,(H,37,38,39)/q-3
InChIKeyYLYAMZSVAWTYQN-UHFFFAOYSA-N
MW573.69 g/mol
LogP4.40
Rot. Bonds14

About 3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate

3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate (PubChem CID 59148495) has the molecular formula C33H33O7S-3 and a molecular weight of 573.69 g/mol. Its IUPAC name is 3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate.

Molecular Properties

Compound Name3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate
PubChem CID59148495
Molecular FormulaC33H33O7S-3
Molecular Weight573.69 g/mol
Exact Mass573.20
IUPAC Name3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate
SMILESO=S(=O)(O)OC(CC(CC([O-])c1ccccc1)(CC([O-])c1ccccc1)CC([O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33O7S/c34-29(25-13-5-1-6-14-25)21-33(22-30(35)26-15-7-2-8-16-26,23-31(36)27-17-9-3-10-18-27)24-32(40-41(37,38)39)28-19-11-4-12-20-28/h1-20,29-32H,21-24H2,(H,37,38,39)/q-3
InChIKeyYLYAMZSVAWTYQN-UHFFFAOYSA-N
XLogP4.40
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 87479107
[hydroxy(phenyl)methyl] hydrogen sulfate
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1,2-diphenylethoxy hydrogen sulfate
CID 135012172
sodium;hydride;phenylmethanedisulfonic acid
CID 174651306
1-phosphanylsulfonyloxypropylbenzene
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1-phenylpropyl prop-2-enoate;sulfuric acid
CID 174783209
diphenylmethanolate
CID 57466266
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate
CID 141009253
phenylmethanediamine;sulfuric acid
CID 173298028
[1-(3,3-dimethyl-1-phenylbutyl)peroxy-3,3-dimethylbutyl]benzene
CID 149433737

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate?
The IUPAC name of 3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate (CID 59148495) is 3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate.
What is the SMILES notation for 3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate?
The canonical SMILES for 3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate is O=S(=O)(O)OC(CC(CC([O-])c1ccccc1)(CC([O-])c1ccccc1)CC([O-])c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate?
The InChIKey is YLYAMZSVAWTYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33O7S/c34-29(25-13-5-1-6-14-25)21-33(22-30(35)26-15-7-2-8-16-26,23-31(36)27-17-9-3-10-18-27)24-32(40-41(37,38)39)28-19-11-4-12-20-28/h1-20,29-32H,21-24H2,(H,37,38,39)/q-3.
What are the key properties of 3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate?
3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate has a molecular weight of 573.69 g/mol, XLogP of 4.40, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate is sourced from PubChem (CID 59148495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).