[3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite

C18H15IN2O6S3 — CID 175206427

IUPAC[3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite
SMILESCS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)C(S)(C=O)C(NC=O)=C(SI)O2
InChIInChI=1S/C18H15IN2O6S3/c1-30(24,25)21-13-8-14-12(7-15(13)26-11-5-3-2-4-6-11)18(28,9-22)16(20-10-23)17(27-14)29-19/h2-10,21,28H,1H3,(H,20,23)
InChIKeyADZNFPKIPIQQJT-UHFFFAOYSA-N
MW578.43 g/mol
LogP3.57
Rot. Bonds8

About [3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite

[3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite (PubChem CID 175206427) has the molecular formula C18H15IN2O6S3 and a molecular weight of 578.43 g/mol. Its IUPAC name is [3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite.

Molecular Properties

Compound Name[3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite
PubChem CID175206427
Molecular FormulaC18H15IN2O6S3
Molecular Weight578.43 g/mol
Exact Mass577.91
IUPAC Name[3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite
SMILESCS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)C(S)(C=O)C(NC=O)=C(SI)O2
InChIInChI=1S/C18H15IN2O6S3/c1-30(24,25)21-13-8-14-12(7-15(13)26-11-5-3-2-4-6-11)18(28,9-22)16(20-10-23)17(27-14)29-19/h2-10,21,28H,1H3,(H,20,23)
InChIKeyADZNFPKIPIQQJT-UHFFFAOYSA-N
XLogP3.57
TPSA110.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.43
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite?
The IUPAC name of [3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite (CID 175206427) is [3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite.
What is the SMILES notation for [3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite?
The canonical SMILES for [3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite is CS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)C(S)(C=O)C(NC=O)=C(SI)O2.
What is the InChIKey of [3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite?
The InChIKey is ADZNFPKIPIQQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O6S3/c1-30(24,25)21-13-8-14-12(7-15(13)26-11-5-3-2-4-6-11)18(28,9-22)16(20-10-23)17(27-14)29-19/h2-10,21,28H,1H3,(H,20,23).
What are the key properties of [3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite?
[3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite has a molecular weight of 578.43 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-formamido-4-formyl-7-(methanesulfonamido)-6-phenoxy-4-sulfanylchromen-2-yl] thiohypoiodite is sourced from PubChem (CID 175206427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).