4-(sulfanylmethyl)benzenesulfonic acid

C7H8O3S2 — CID 57264767

IUPAC4-(sulfanylmethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CS)cc1
InChIInChI=1S/C7H8O3S2/c8-12(9,10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H,8,9,10)
InChIKeyDZQUVWFKQNOAFX-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.36
Rot. Bonds2

About 4-(sulfanylmethyl)benzenesulfonic acid

4-(sulfanylmethyl)benzenesulfonic acid (PubChem CID 57264767) has the molecular formula C7H8O3S2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(sulfanylmethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(sulfanylmethyl)benzenesulfonic acid
PubChem CID57264767
Molecular FormulaC7H8O3S2
Molecular Weight204.27 g/mol
Exact Mass203.99
IUPAC Name4-(sulfanylmethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CS)cc1
InChIInChI=1S/C7H8O3S2/c8-12(9,10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H,8,9,10)
InChIKeyDZQUVWFKQNOAFX-UHFFFAOYSA-N
XLogP1.36
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethylbenzenesulfonic acid
CID 144748480
(4-sulfophenyl)methylazanium hydroxide
CID 87615746
2-(4-sulfophenyl)acetic acid
CID 5205069
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
2-(4-sulfophenyl)ethane-1,1-disulfonic acid
CID 57097391
4-prop-2-enylbenzenesulfonic acid
CID 19098643
bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol
CID 137365057
4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid
CID 176916176
4-(2-trihydroxysilylethyl)benzenesulfonic acid
CID 10890738
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649

Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethyl)benzenesulfonic acid?
The IUPAC name of 4-(sulfanylmethyl)benzenesulfonic acid (CID 57264767) is 4-(sulfanylmethyl)benzenesulfonic acid.
What is the SMILES notation for 4-(sulfanylmethyl)benzenesulfonic acid?
The canonical SMILES for 4-(sulfanylmethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(CS)cc1.
What is the InChIKey of 4-(sulfanylmethyl)benzenesulfonic acid?
The InChIKey is DZQUVWFKQNOAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S2/c8-12(9,10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H,8,9,10).
What are the key properties of 4-(sulfanylmethyl)benzenesulfonic acid?
4-(sulfanylmethyl)benzenesulfonic acid has a molecular weight of 204.27 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)benzenesulfonic acid is sourced from PubChem (CID 57264767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).