4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid

C8H10O4S2 — CID 176916176

IUPAC4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(O)CS)cc1
InChIInChI=1S/C8H10O4S2/c9-8(5-13)6-1-3-7(4-2-6)14(10,11)12/h1-4,8-9,13H,5H2,(H,10,11,12)
InChIKeyPQVWFNIOICZUND-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.90
Rot. Bonds3

About 4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid

4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid (PubChem CID 176916176) has the molecular formula C8H10O4S2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid
PubChem CID176916176
Molecular FormulaC8H10O4S2
Molecular Weight234.30 g/mol
Exact Mass234.00
IUPAC Name4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(O)CS)cc1
InChIInChI=1S/C8H10O4S2/c9-8(5-13)6-1-3-7(4-2-6)14(10,11)12/h1-4,8-9,13H,5H2,(H,10,11,12)
InChIKeyPQVWFNIOICZUND-UHFFFAOYSA-N
XLogP0.90
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(sulfanylmethyl)benzenesulfonic acid
CID 57264767
trihydroxy-(4-sulfophenyl)phosphanium
CID 23415206
4-(3-methylbutan-2-yl)benzenesulfonic acid
CID 89242305
2-(4-sulfophenyl)ethane-1,1-disulfonic acid
CID 57097391
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid
CID 156785136
bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol
CID 137365057
(2S)-2-amino-2-(4-sulfophenyl)acetic acid
CID 46885569
4-(4-sulfophenyl)nonanoic acid
CID 102210354
4-(1-hydroxypentyl)benzenesulfonamide
CID 139816747

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid?
The IUPAC name of 4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid (CID 176916176) is 4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid.
What is the SMILES notation for 4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid?
The canonical SMILES for 4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(C(O)CS)cc1.
What is the InChIKey of 4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid?
The InChIKey is PQVWFNIOICZUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S2/c9-8(5-13)6-1-3-7(4-2-6)14(10,11)12/h1-4,8-9,13H,5H2,(H,10,11,12).
What are the key properties of 4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid?
4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid has a molecular weight of 234.30 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid is sourced from PubChem (CID 176916176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).