N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium)

C54H44N2O6P2S2 — CID 139040502

IUPACN-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium)
SMILESO=S(=O)([O-])N=C1C=CC(=NS(=O)(=O)[O-])C=C1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.C6H6N2O6S2/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-15(10,11)7-5-1-2-6(4-3-5)8-16(12,13)14/h2*1-20H;1-4H,(H,9,10,11)(H,12,13,14)/q2*+1;/p-2/b;;7-5-,8-6+
InChIKeyQPTNGZXIBYWMAC-BCKPACDASA-L
MW943.04 g/mol
LogP7.53
Rot. Bonds10

About N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium)

N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium) (PubChem CID 139040502) has the molecular formula C54H44N2O6P2S2 and a molecular weight of 943.04 g/mol. Its IUPAC name is N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium).

Molecular Properties

Compound NameN-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium)
PubChem CID139040502
Molecular FormulaC54H44N2O6P2S2
Molecular Weight943.04 g/mol
Exact Mass942.21
IUPAC NameN-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium)
SMILESO=S(=O)([O-])N=C1C=CC(=NS(=O)(=O)[O-])C=C1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.C6H6N2O6S2/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-15(10,11)7-5-1-2-6(4-3-5)8-16(12,13)14/h2*1-20H;1-4H,(H,9,10,11)(H,12,13,14)/q2*+1;/p-2/b;;7-5-,8-6+
InChIKeyQPTNGZXIBYWMAC-BCKPACDASA-L
XLogP7.53
TPSA139.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.04
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tetradecakis(oxygen(2-));rhenium;tetrakis(tetraphenylphosphanium)
CID 139134309
palladium;tetraphenylphosphanium
CID 76575044
tetraphenylphosphanium isocyanate
CID 23311576
sodium 3-triphenylphosphaniumylbenzenesulfonate
CID 102467828
prop-2-ene-1-sulfonate;tetraphenylphosphanium
CID 87367569
4-ethenylbenzenesulfonate;tetraphenylphosphanium
CID 87934174
tetraphenylphosphanium;trifluorophosphane
CID 175419552
hydrogen borate;bis(tetraphenylphosphanium)
CID 174383886
dichlororuthenium;tris(tetraphenylphosphanium)
CID 173166250
N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 13437743
2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate
CID 175404619
(4-nitrophenyl)-triphenylphosphanium chloride
CID 19371264

Frequently Asked Questions

What is the IUPAC name of N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium)?
The IUPAC name of N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium) (CID 139040502) is N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium).
What is the SMILES notation for N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium)?
The canonical SMILES for N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium) is O=S(=O)([O-])N=C1C=CC(=NS(=O)(=O)[O-])C=C1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium)?
The InChIKey is QPTNGZXIBYWMAC-BCKPACDASA-L. The full InChI is InChI=1S/2C24H20P.C6H6N2O6S2/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-15(10,11)7-5-1-2-6(4-3-5)8-16(12,13)14/h2*1-20H;1-4H,(H,9,10,11)(H,12,13,14)/q2*+1;/p-2/b;;7-5-,8-6+.
What are the key properties of N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium)?
N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium) has a molecular weight of 943.04 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium) is sourced from PubChem (CID 139040502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).