S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate

C16H19NO5S2 — CID 101357170

IUPACS-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate
SMILESCCSC(=O)/C=C/CCC/C=C/S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO5S2/c1-2-23-16(18)8-6-4-3-5-7-13-24(21,22)15-11-9-14(10-12-15)17(19)20/h6-13H,2-5H2,1H3/b8-6+,13-7+
InChIKeyDOCYBKUYNOEIPP-NQSFVOBFSA-N
MW369.46 g/mol
LogP3.89
Rot. Bonds9

About S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate

S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate (PubChem CID 101357170) has the molecular formula C16H19NO5S2 and a molecular weight of 369.46 g/mol. Its IUPAC name is S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate.

Molecular Properties

Compound NameS-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate
PubChem CID101357170
Molecular FormulaC16H19NO5S2
Molecular Weight369.46 g/mol
Exact Mass369.07
IUPAC NameS-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate
SMILESCCSC(=O)/C=C/CCC/C=C/S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO5S2/c1-2-23-16(18)8-6-4-3-5-7-13-24(21,22)15-11-9-14(10-12-15)17(19)20/h6-13H,2-5H2,1H3/b8-6+,13-7+
InChIKeyDOCYBKUYNOEIPP-NQSFVOBFSA-N
XLogP3.89
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-ethyl (E)-4-[(4-methylphenyl)sulfonyl-[(E)-3-(4-nitrophenyl)sulfonylprop-2-enyl]amino]but-2-enethioate
CID 11386909
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
(E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one
CID 164672599
4-nitrobenzenesulfonic acid
CID 160847002
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
CID 91138136
S-octyl 4-nitrobenzenecarbothioate
CID 12809680
(4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate
CID 10781739
N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
CID 6372239
2-ethyl-5-nitrophenol
CID 18980077

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate?
The IUPAC name of S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate (CID 101357170) is S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate.
What is the SMILES notation for S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate?
The canonical SMILES for S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate is CCSC(=O)/C=C/CCC/C=C/S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate?
The InChIKey is DOCYBKUYNOEIPP-NQSFVOBFSA-N. The full InChI is InChI=1S/C16H19NO5S2/c1-2-23-16(18)8-6-4-3-5-7-13-24(21,22)15-11-9-14(10-12-15)17(19)20/h6-13H,2-5H2,1H3/b8-6+,13-7+.
What are the key properties of S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate?
S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate has a molecular weight of 369.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate is sourced from PubChem (CID 101357170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).