6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate

C30H22N4O6S2 — CID 20532128

IUPAC6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate
SMILESO=S(=O)(OCC#CC#CCOS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C30H22N4O6S2/c35-41(36,29-19-15-27(16-20-29)33-31-25-11-5-3-6-12-25)39-23-9-1-2-10-24-40-42(37,38)30-21-17-28(18-22-30)34-32-26-13-7-4-8-14-26/h3-8,11-22H,23-24H2/b33-31+,34-32+
InChIKeyVEXRJFBVAITUFN-FMWAKIAMSA-N
MW598.66 g/mol
LogP6.64
Rot. Bonds10

About 6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate

6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate (PubChem CID 20532128) has the molecular formula C30H22N4O6S2 and a molecular weight of 598.66 g/mol. Its IUPAC name is 6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate.

Molecular Properties

Compound Name6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate
PubChem CID20532128
Molecular FormulaC30H22N4O6S2
Molecular Weight598.66 g/mol
Exact Mass598.10
IUPAC Name6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate
SMILESO=S(=O)(OCC#CC#CCOS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C30H22N4O6S2/c35-41(36,29-19-15-27(16-20-29)33-31-25-11-5-3-6-12-25)39-23-9-1-2-10-24-40-42(37,38)30-21-17-28(18-22-30)34-32-26-13-7-4-8-14-26/h3-8,11-22H,23-24H2/b33-31+,34-32+
InChIKeyVEXRJFBVAITUFN-FMWAKIAMSA-N
XLogP6.64
TPSA136.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

but-2-ynyl benzenesulfonate
CID 18915655
but-2-ynyl benzenesulfonate
CID 158855722
6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate
CID 23452805
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
4-methoxybut-2-ynyl 4-methylbenzenesulfonate
CID 10610958
bis(4-phenyldiazenylphenyl) sulfate
CID 174735060
4-phenyldiazenyl-N-(2-sulfanylethyl)benzenesulfonamide
CID 101031707
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
trimethylsilylmethyl benzenesulfonate
CID 23238373
cerium;prop-2-enyl benzenesulfonate
CID 174496226
(4-nitrophenyl)-phenyldiazene
CID 17222
1-phenyldiazenyl-4-(sulfinatoamino)benzene
CID 22283664

Frequently Asked Questions

What is the IUPAC name of 6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate?
The IUPAC name of 6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate (CID 20532128) is 6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate.
What is the SMILES notation for 6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate?
The canonical SMILES for 6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate is O=S(=O)(OCC#CC#CCOS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate?
The InChIKey is VEXRJFBVAITUFN-FMWAKIAMSA-N. The full InChI is InChI=1S/C30H22N4O6S2/c35-41(36,29-19-15-27(16-20-29)33-31-25-11-5-3-6-12-25)39-23-9-1-2-10-24-40-42(37,38)30-21-17-28(18-22-30)34-32-26-13-7-4-8-14-26/h3-8,11-22H,23-24H2/b33-31+,34-32+.
What are the key properties of 6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate?
6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate has a molecular weight of 598.66 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate is sourced from PubChem (CID 20532128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).