4-(1,1-dihydroxyethoxy)benzenesulfonic acid

C8H10O6S — CID 19090283

IUPAC4-(1,1-dihydroxyethoxy)benzenesulfonic acid
SMILESCC(O)(O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H10O6S/c1-8(9,10)14-6-2-4-7(5-3-6)15(11,12)13/h2-5,9-10H,1H3,(H,11,12,13)
InChIKeyDETSOVICOPWICA-UHFFFAOYSA-N
MW234.23 g/mol
LogP-0.03
Rot. Bonds3

About 4-(1,1-dihydroxyethoxy)benzenesulfonic acid

4-(1,1-dihydroxyethoxy)benzenesulfonic acid (PubChem CID 19090283) has the molecular formula C8H10O6S and a molecular weight of 234.23 g/mol. Its IUPAC name is 4-(1,1-dihydroxyethoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(1,1-dihydroxyethoxy)benzenesulfonic acid
PubChem CID19090283
Molecular FormulaC8H10O6S
Molecular Weight234.23 g/mol
Exact Mass234.02
IUPAC Name4-(1,1-dihydroxyethoxy)benzenesulfonic acid
SMILESCC(O)(O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H10O6S/c1-8(9,10)14-6-2-4-7(5-3-6)15(11,12)13/h2-5,9-10H,1H3,(H,11,12,13)
InChIKeyDETSOVICOPWICA-UHFFFAOYSA-N
XLogP-0.03
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol
CID 88688649
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
4-ethoxybenzenesulfonic acid
CID 7013020
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
CID 131845691
CID 131845691
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
CID 171608358
CID 171608358
2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid
CID 174628653
4-methylbenzenesulfonic acid
CID 157221593
4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dihydroxyethoxy)benzenesulfonic acid?
The IUPAC name of 4-(1,1-dihydroxyethoxy)benzenesulfonic acid (CID 19090283) is 4-(1,1-dihydroxyethoxy)benzenesulfonic acid.
What is the SMILES notation for 4-(1,1-dihydroxyethoxy)benzenesulfonic acid?
The canonical SMILES for 4-(1,1-dihydroxyethoxy)benzenesulfonic acid is CC(O)(O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(1,1-dihydroxyethoxy)benzenesulfonic acid?
The InChIKey is DETSOVICOPWICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6S/c1-8(9,10)14-6-2-4-7(5-3-6)15(11,12)13/h2-5,9-10H,1H3,(H,11,12,13).
What are the key properties of 4-(1,1-dihydroxyethoxy)benzenesulfonic acid?
4-(1,1-dihydroxyethoxy)benzenesulfonic acid has a molecular weight of 234.23 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dihydroxyethoxy)benzenesulfonic acid is sourced from PubChem (CID 19090283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).