3-ethyl-2-sulfanylbenzenesulfonic acid

C8H10O3S2 — CID 87251057

IUPAC3-ethyl-2-sulfanylbenzenesulfonic acid
SMILESCCc1cccc(S(=O)(=O)O)c1S
InChIInChI=1S/C8H10O3S2/c1-2-6-4-3-5-7(8(6)12)13(9,10)11/h3-5,12H,2H2,1H3,(H,9,10,11)
InChIKeyBRPBVZNWTZKPIB-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.78
Rot. Bonds2

About 3-ethyl-2-sulfanylbenzenesulfonic acid

3-ethyl-2-sulfanylbenzenesulfonic acid (PubChem CID 87251057) has the molecular formula C8H10O3S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-ethyl-2-sulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name3-ethyl-2-sulfanylbenzenesulfonic acid
PubChem CID87251057
Molecular FormulaC8H10O3S2
Molecular Weight218.30 g/mol
Exact Mass218.01
IUPAC Name3-ethyl-2-sulfanylbenzenesulfonic acid
SMILESCCc1cccc(S(=O)(=O)O)c1S
InChIInChI=1S/C8H10O3S2/c1-2-6-4-3-5-7(8(6)12)13(9,10)11/h3-5,12H,2H2,1H3,(H,9,10,11)
InChIKeyBRPBVZNWTZKPIB-UHFFFAOYSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.78
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

3-ethyl-2-hydroxybenzenesulfonic acid
CID 19033634
8-ethylnaphthalene-1-sulfonic acid
CID 101314983
8-ethyl-5-methylnaphthalene-1-sulfonic acid
CID 168755774
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
3-(aminomethyl)benzene-1,2-disulfonic acid
CID 19016710
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2,3-diheptylbenzenesulfonic acid
CID 122610793
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
2-ethyl-3-trihydroxysilylbenzenesulfonic acid
CID 169227932

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-sulfanylbenzenesulfonic acid?
The IUPAC name of 3-ethyl-2-sulfanylbenzenesulfonic acid (CID 87251057) is 3-ethyl-2-sulfanylbenzenesulfonic acid.
What is the SMILES notation for 3-ethyl-2-sulfanylbenzenesulfonic acid?
The canonical SMILES for 3-ethyl-2-sulfanylbenzenesulfonic acid is CCc1cccc(S(=O)(=O)O)c1S.
What is the InChIKey of 3-ethyl-2-sulfanylbenzenesulfonic acid?
The InChIKey is BRPBVZNWTZKPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S2/c1-2-6-4-3-5-7(8(6)12)13(9,10)11/h3-5,12H,2H2,1H3,(H,9,10,11).
What are the key properties of 3-ethyl-2-sulfanylbenzenesulfonic acid?
3-ethyl-2-sulfanylbenzenesulfonic acid has a molecular weight of 218.30 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-sulfanylbenzenesulfonic acid is sourced from PubChem (CID 87251057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).