(1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid

C9H12O7S2 — CID 129359835

IUPAC(1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid
SMILESO=S(=O)(O)[C@H](O)C[C@H](c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H12O7S2/c10-9(18(14,15)16)6-8(17(11,12)13)7-4-2-1-3-5-7/h1-5,8-10H,6H2,(H,11,12,13)(H,14,15,16)/t8-,9+/m1/s1
InChIKeyDGPQHOUOLKPORQ-BDAKNGLRSA-N
MW296.32 g/mol
LogP0.21
Rot. Bonds5

About (1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid

(1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid (PubChem CID 129359835) has the molecular formula C9H12O7S2 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid.

Molecular Properties

Compound Name(1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid
PubChem CID129359835
Molecular FormulaC9H12O7S2
Molecular Weight296.32 g/mol
Exact Mass296.00
IUPAC Name(1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid
SMILESO=S(=O)(O)[C@H](O)C[C@H](c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H12O7S2/c10-9(18(14,15)16)6-8(17(11,12)13)7-4-2-1-3-5-7/h1-5,8-10H,6H2,(H,11,12,13)(H,14,15,16)/t8-,9+/m1/s1
InChIKeyDGPQHOUOLKPORQ-BDAKNGLRSA-N
XLogP0.21
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 131865305
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CID 87974912
CID 87974912
azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
3-ethoxy-1-phenylpropane-1-sulfonic acid
CID 88640689
sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585
1-hydroxy-2-phenoxyethanesulfonic acid
CID 87253852
phenyl(phosphanyl)methanesulfonic acid
CID 150026989
1-phenylethanesulfonic acid
CID 10997746
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
3-amino-1-phenylpropane-1-sulfonic acid;3-methylideneaziridin-2-one
CID 174977752

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid?
The IUPAC name of (1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid (CID 129359835) is (1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid.
What is the SMILES notation for (1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid?
The canonical SMILES for (1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid is O=S(=O)(O)[C@H](O)C[C@H](c1ccccc1)S(=O)(=O)O.
What is the InChIKey of (1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid?
The InChIKey is DGPQHOUOLKPORQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H12O7S2/c10-9(18(14,15)16)6-8(17(11,12)13)7-4-2-1-3-5-7/h1-5,8-10H,6H2,(H,11,12,13)(H,14,15,16)/t8-,9+/m1/s1.
What are the key properties of (1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid?
(1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid has a molecular weight of 296.32 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid is sourced from PubChem (CID 129359835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).