2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid

C12H15NO6S2 — CID 2811575

IUPAC2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CSCC(=O)O)c1
InChIInChI=1S/C12H15NO6S2/c1-2-21(18,19)8-3-4-10(14)9(5-8)13-11(15)6-20-7-12(16)17/h3-5,14H,2,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyPWTOOEKUYUUQLQ-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.94
Rot. Bonds7

About 2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 2811575) has the molecular formula C12H15NO6S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID2811575
Molecular FormulaC12H15NO6S2
Molecular Weight333.39 g/mol
Exact Mass333.03
IUPAC Name2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CSCC(=O)O)c1
InChIInChI=1S/C12H15NO6S2/c1-2-21(18,19)8-3-4-10(14)9(5-8)13-11(15)6-20-7-12(16)17/h3-5,14H,2,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyPWTOOEKUYUUQLQ-UHFFFAOYSA-N
XLogP0.94
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid (CID 2811575) is 2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid is CCS(=O)(=O)c1ccc(O)c(NC(=O)CSCC(=O)O)c1.
What is the InChIKey of 2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PWTOOEKUYUUQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S2/c1-2-21(18,19)8-3-4-10(14)9(5-8)13-11(15)6-20-7-12(16)17/h3-5,14H,2,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 333.39 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2811575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).