1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide

C40H29F17NO5PS — CID 102260627

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide
SMILESO=P1(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc2c(-c3ccccc3)cc3c(c2-c2c4c(cc(-c5ccccc5)c2O1)CCCC4)CCCC3
InChIInChI=1S/C40H29F17NO5PS/c41-33(42,35(45,46)37(49,50)39(53,54)55)34(43,44)36(47,48)38(51,52)40(56,57)65(60,61)58-64(59)62-31-27(21-11-3-1-4-12-21)19-23-15-7-9-17-25(23)29(31)30-26-18-10-8-16-24(26)20-28(32(30)63-64)22-13-5-2-6-14-22/h1-6,11-14,19-20H,7-10,15-18H2,(H,58,59)
InChIKeyVAEITYYJJCXKDY-UHFFFAOYSA-N
MW989.68 g/mol
LogP13.21
Rot. Bonds11

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide (PubChem CID 102260627) has the molecular formula C40H29F17NO5PS and a molecular weight of 989.68 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide
PubChem CID102260627
Molecular FormulaC40H29F17NO5PS
Molecular Weight989.68 g/mol
Exact Mass989.12
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide
SMILESO=P1(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc2c(-c3ccccc3)cc3c(c2-c2c4c(cc(-c5ccccc5)c2O1)CCCC4)CCCC3
InChIInChI=1S/C40H29F17NO5PS/c41-33(42,35(45,46)37(49,50)39(53,54)55)34(43,44)36(47,48)38(51,52)40(56,57)65(60,61)58-64(59)62-31-27(21-11-3-1-4-12-21)19-23-15-7-9-17-25(23)29(31)30-26-18-10-8-16-24(26)20-28(32(30)63-64)22-13-5-2-6-14-22/h1-6,11-14,19-20H,7-10,15-18H2,(H,58,59)
InChIKeyVAEITYYJJCXKDY-UHFFFAOYSA-N
XLogP13.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.68
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide (CID 102260627) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide is O=P1(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc2c(-c3ccccc3)cc3c(c2-c2c4c(cc(-c5ccccc5)c2O1)CCCC4)CCCC3.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide?
The InChIKey is VAEITYYJJCXKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29F17NO5PS/c41-33(42,35(45,46)37(49,50)39(53,54)55)34(43,44)36(47,48)38(51,52)40(56,57)65(60,61)58-64(59)62-31-27(21-11-3-1-4-12-21)19-23-15-7-9-17-25(23)29(31)30-26-18-10-8-16-24(26)20-28(32(30)63-64)22-13-5-2-6-14-22/h1-6,11-14,19-20H,7-10,15-18H2,(H,58,59).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide has a molecular weight of 989.68 g/mol, XLogP of 13.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(13-oxo-10,16-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)octane-1-sulfonamide is sourced from PubChem (CID 102260627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).