2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol

C14H14O4S2 — CID 175158085

IUPAC2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol
SMILESO=S(=O)(c1ccccc1)c1cc(OCCO)ccc1S
InChIInChI=1S/C14H14O4S2/c15-8-9-18-11-6-7-13(19)14(10-11)20(16,17)12-4-2-1-3-5-12/h1-7,10,15,19H,8-9H2
InChIKeyZDHRPDJDXGDWOQ-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.18
Rot. Bonds5

About 2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol

2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol (PubChem CID 175158085) has the molecular formula C14H14O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol
PubChem CID175158085
Molecular FormulaC14H14O4S2
Molecular Weight310.40 g/mol
Exact Mass310.03
IUPAC Name2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol
SMILESO=S(=O)(c1ccccc1)c1cc(OCCO)ccc1S
InChIInChI=1S/C14H14O4S2/c15-8-9-18-11-6-7-13(19)14(10-11)20(16,17)12-4-2-1-3-5-12/h1-7,10,15,19H,8-9H2
InChIKeyZDHRPDJDXGDWOQ-UHFFFAOYSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol?
The IUPAC name of 2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol (CID 175158085) is 2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol?
The canonical SMILES for 2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol is O=S(=O)(c1ccccc1)c1cc(OCCO)ccc1S.
What is the InChIKey of 2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol?
The InChIKey is ZDHRPDJDXGDWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S2/c15-8-9-18-11-6-7-13(19)14(10-11)20(16,17)12-4-2-1-3-5-12/h1-7,10,15,19H,8-9H2.
What are the key properties of 2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol?
2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol has a molecular weight of 310.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-4-sulfanylphenoxy]ethanol is sourced from PubChem (CID 175158085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).