sodium 1-hydroxy-2,2-diphenylethanesulfonate

C14H13NaO4S — CID 107292870

IUPACsodium 1-hydroxy-2,2-diphenylethanesulfonate
SMILESO=S(=O)([O-])C(O)C(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C14H14O4S.Na/c15-14(19(16,17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13-15H,(H,16,17,18);/q;+1/p-1
InChIKeyADKJGBANTKADOX-UHFFFAOYSA-M
MW300.31 g/mol
LogP-1.31
Rot. Bonds4

About sodium 1-hydroxy-2,2-diphenylethanesulfonate

sodium 1-hydroxy-2,2-diphenylethanesulfonate (PubChem CID 107292870) has the molecular formula C14H13NaO4S and a molecular weight of 300.31 g/mol. Its IUPAC name is sodium 1-hydroxy-2,2-diphenylethanesulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-2,2-diphenylethanesulfonate
PubChem CID107292870
Molecular FormulaC14H13NaO4S
Molecular Weight300.31 g/mol
Exact Mass300.04
IUPAC Namesodium 1-hydroxy-2,2-diphenylethanesulfonate
SMILESO=S(=O)([O-])C(O)C(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C14H14O4S.Na/c15-14(19(16,17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13-15H,(H,16,17,18);/q;+1/p-1
InChIKeyADKJGBANTKADOX-UHFFFAOYSA-M
XLogP-1.31
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-triphenylpropane-1,1-diol
CID 57157507
(1S)-1,2,2-triphenylethanol
CID 38988933
sodium;benzenesulfonate;hydrate
CID 23670746
sodium hydroxy-(2-hydroxyphenyl)methanesulfonate
CID 23662761
sodium;hydride;phenylmethanedisulfonic acid
CID 174651306
benzenesulfonyl(phenyl)methanol
CID 174895803
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate
CID 56844048
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
benzene;1-phenylprop-2-en-1-ol
CID 174884403
(2S)-2-hydroxy-2-phenylacetaldehyde
CID 12536674
(ethylazaniumyl)-phenylmethanesulfonate
CID 171613057

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-2,2-diphenylethanesulfonate?
The IUPAC name of sodium 1-hydroxy-2,2-diphenylethanesulfonate (CID 107292870) is sodium 1-hydroxy-2,2-diphenylethanesulfonate.
What is the SMILES notation for sodium 1-hydroxy-2,2-diphenylethanesulfonate?
The canonical SMILES for sodium 1-hydroxy-2,2-diphenylethanesulfonate is O=S(=O)([O-])C(O)C(c1ccccc1)c1ccccc1.[Na+].
What is the InChIKey of sodium 1-hydroxy-2,2-diphenylethanesulfonate?
The InChIKey is ADKJGBANTKADOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14O4S.Na/c15-14(19(16,17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13-15H,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-2,2-diphenylethanesulfonate?
sodium 1-hydroxy-2,2-diphenylethanesulfonate has a molecular weight of 300.31 g/mol, XLogP of -1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-2,2-diphenylethanesulfonate is sourced from PubChem (CID 107292870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).