[[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate

C19H24F3NO7S3 — CID 14311349

IUPAC[[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCS(Cc1ccccc1)(CC(O)C(CO)NS(=O)(=O)c1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H24F3NO7S3/c1-31(13-15-8-4-2-5-9-15,30-33(28,29)19(20,21)22)14-18(25)17(12-24)23-32(26,27)16-10-6-3-7-11-16/h2-11,17-18,23-25H,12-14H2,1H3
InChIKeyRTKUXXKPJUYZSO-UHFFFAOYSA-N
MW531.60 g/mol
LogP2.10
Rot. Bonds11

About [[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate

[[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate (PubChem CID 14311349) has the molecular formula C19H24F3NO7S3 and a molecular weight of 531.60 g/mol. Its IUPAC name is [[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate
PubChem CID14311349
Molecular FormulaC19H24F3NO7S3
Molecular Weight531.60 g/mol
Exact Mass531.07
IUPAC Name[[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCS(Cc1ccccc1)(CC(O)C(CO)NS(=O)(=O)c1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H24F3NO7S3/c1-31(13-15-8-4-2-5-9-15,30-33(28,29)19(20,21)22)14-18(25)17(12-24)23-32(26,27)16-10-6-3-7-11-16/h2-11,17-18,23-25H,12-14H2,1H3
InChIKeyRTKUXXKPJUYZSO-UHFFFAOYSA-N
XLogP2.10
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate (CID 14311349) is [[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate is CS(Cc1ccccc1)(CC(O)C(CO)NS(=O)(=O)c1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is RTKUXXKPJUYZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO7S3/c1-31(13-15-8-4-2-5-9-15,30-33(28,29)19(20,21)22)14-18(25)17(12-24)23-32(26,27)16-10-6-3-7-11-16/h2-11,17-18,23-25H,12-14H2,1H3.
What are the key properties of [[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate?
[[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 531.60 g/mol, XLogP of 2.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(benzenesulfonamido)-2,4-dihydroxybutyl]-benzyl-methyl-lambda4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 14311349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).