1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid

C9H12O8S2 — CID 172679823

IUPAC1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid
SMILESCC(Cc1ccc(O)cc1)(OS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H12O8S2/c1-9(18(11,12)13,17-19(14,15)16)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3,(H,11,12,13)(H,14,15,16)
InChIKeyAFXHIPXHRDEBQW-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.36
Rot. Bonds5

About 1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid

1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid (PubChem CID 172679823) has the molecular formula C9H12O8S2 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid
PubChem CID172679823
Molecular FormulaC9H12O8S2
Molecular Weight312.32 g/mol
Exact Mass312.00
IUPAC Name1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid
SMILESCC(Cc1ccc(O)cc1)(OS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H12O8S2/c1-9(18(11,12)13,17-19(14,15)16)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3,(H,11,12,13)(H,14,15,16)
InChIKeyAFXHIPXHRDEBQW-UHFFFAOYSA-N
XLogP0.36
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid?
The IUPAC name of 1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid (CID 172679823) is 1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid.
What is the SMILES notation for 1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid?
The canonical SMILES for 1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid is CC(Cc1ccc(O)cc1)(OS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid?
The InChIKey is AFXHIPXHRDEBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O8S2/c1-9(18(11,12)13,17-19(14,15)16)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid?
1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid has a molecular weight of 312.32 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid is sourced from PubChem (CID 172679823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).