(6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite

C17H14BFIO3PS2 — CID 170715006

IUPAC(6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite
SMILESCC1(C)OB2OC1(C)P(SI)C#Cc1cccc3cc(OSF)cc2c13
InChIInChI=1S/C17H14BFIO3PS2/c1-16(2)17(3)23-18(22-16)14-10-13(21-25-19)9-12-6-4-5-11(15(12)14)7-8-24(17)26-20/h4-6,9-10H,1-3H3
InChIKeyRPMMIBFTLZRMBI-UHFFFAOYSA-N
MW518.12 g/mol
LogP5.79
Rot. Bonds3

About (6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite

(6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite (PubChem CID 170715006) has the molecular formula C17H14BFIO3PS2 and a molecular weight of 518.12 g/mol. Its IUPAC name is (6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite.

Molecular Properties

Compound Name(6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite
PubChem CID170715006
Molecular FormulaC17H14BFIO3PS2
Molecular Weight518.12 g/mol
Exact Mass517.92
IUPAC Name(6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite
SMILESCC1(C)OB2OC1(C)P(SI)C#Cc1cccc3cc(OSF)cc2c13
InChIInChI=1S/C17H14BFIO3PS2/c1-16(2)17(3)23-18(22-16)14-10-13(21-25-19)9-12-6-4-5-11(15(12)14)7-8-24(17)26-20/h4-6,9-10H,1-3H3
InChIKeyRPMMIBFTLZRMBI-UHFFFAOYSA-N
XLogP5.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.12
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite with MolForge

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Related Compounds

(6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite;sulfane
CID 170715005
(10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane
CID 156645774
[5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane
CID 163359570
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
2-[7-(methoxymethoxy)benzo[g][1]benzofuran-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171477299
8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline
CID 121231754
2-(3-ethoxynaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171365344
[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 170560636
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 130141589

Frequently Asked Questions

What is the IUPAC name of (6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite?
The IUPAC name of (6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite (CID 170715006) is (6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite.
What is the SMILES notation for (6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite?
The canonical SMILES for (6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite is CC1(C)OB2OC1(C)P(SI)C#Cc1cccc3cc(OSF)cc2c13.
What is the InChIKey of (6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite?
The InChIKey is RPMMIBFTLZRMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BFIO3PS2/c1-16(2)17(3)23-18(22-16)14-10-13(21-25-19)9-12-6-4-5-11(15(12)14)7-8-24(17)26-20/h4-6,9-10H,1-3H3.
What are the key properties of (6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite?
(6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite has a molecular weight of 518.12 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-iodosulfanyl-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(16),9,11,13(17),14-pentaen-7-yn-15-yl)oxy thiohypofluorite is sourced from PubChem (CID 170715006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).