[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate

C27H27NO5S2 — CID 175013412

IUPAC[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
SMILESCCCCCCC(=NOC(=O)c1ccccc1)C(=O)c1ccc(S(=O)(=O)Sc2ccccc2)cc1
InChIInChI=1S/C27H27NO5S2/c1-2-3-4-11-16-25(28-33-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)35(31,32)34-23-14-9-6-10-15-23/h5-10,12-15,17-20H,2-4,11,16H2,1H3
InChIKeyRWZQNRKNCVBUPC-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.53
Rot. Bonds12

About [[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate

[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate (PubChem CID 175013412) has the molecular formula C27H27NO5S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is [[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
PubChem CID175013412
Molecular FormulaC27H27NO5S2
Molecular Weight509.65 g/mol
Exact Mass509.13
IUPAC Name[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
SMILESCCCCCCC(=NOC(=O)c1ccccc1)C(=O)c1ccc(S(=O)(=O)Sc2ccccc2)cc1
InChIInChI=1S/C27H27NO5S2/c1-2-3-4-11-16-25(28-33-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)35(31,32)34-23-14-9-6-10-15-23/h5-10,12-15,17-20H,2-4,11,16H2,1H3
InChIKeyRWZQNRKNCVBUPC-UHFFFAOYSA-N
XLogP6.53
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate with MolForge

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Related Compounds

[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate
CID 174717450
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
CID 123741908
[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 155002677
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
CID 146700353
[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
CID 172847601
(1-phenylhexylideneamino) 4-phenylbenzoate
CID 3098243
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate
CID 143968424

Frequently Asked Questions

What is the IUPAC name of [[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate?
The IUPAC name of [[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate (CID 175013412) is [[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate.
What is the SMILES notation for [[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate?
The canonical SMILES for [[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate is CCCCCCC(=NOC(=O)c1ccccc1)C(=O)c1ccc(S(=O)(=O)Sc2ccccc2)cc1.
What is the InChIKey of [[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate?
The InChIKey is RWZQNRKNCVBUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S2/c1-2-3-4-11-16-25(28-33-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)35(31,32)34-23-14-9-6-10-15-23/h5-10,12-15,17-20H,2-4,11,16H2,1H3.
What are the key properties of [[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate?
[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate has a molecular weight of 509.65 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate is sourced from PubChem (CID 175013412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).