ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate

C22H27NO4S — CID 10318880

IUPACethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate
SMILESCCOC(=O)C(CCCCCCSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27NO4S/c1-2-27-22(24)21(18-13-15-19(16-14-18)23(25)26)12-8-3-4-9-17-28-20-10-6-5-7-11-20/h5-7,10-11,13-16,21H,2-4,8-9,12,17H2,1H3
InChIKeyXCGOWYRSXDFDOA-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.98
Rot. Bonds12

About ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate

ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate (PubChem CID 10318880) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate.

Molecular Properties

Compound Nameethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate
PubChem CID10318880
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nameethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate
SMILESCCOC(=O)C(CCCCCCSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27NO4S/c1-2-27-22(24)21(18-13-15-19(16-14-18)23(25)26)12-8-3-4-9-17-28-20-10-6-5-7-11-20/h5-7,10-11,13-16,21H,2-4,8-9,12,17H2,1H3
InChIKeyXCGOWYRSXDFDOA-UHFFFAOYSA-N
XLogP5.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
2-(4-nitrophenyl)heptanoic acid
CID 18177956
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid
CID 141412342
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
1-butylsulfanyl-4-nitrobenzene
CID 12617397
butyl 2-phenyltetradecanoate
CID 70564720
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate?
The IUPAC name of ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate (CID 10318880) is ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate.
What is the SMILES notation for ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate?
The canonical SMILES for ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate is CCOC(=O)C(CCCCCCSc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate?
The InChIKey is XCGOWYRSXDFDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-2-27-22(24)21(18-13-15-19(16-14-18)23(25)26)12-8-3-4-9-17-28-20-10-6-5-7-11-20/h5-7,10-11,13-16,21H,2-4,8-9,12,17H2,1H3.
What are the key properties of ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate?
ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate has a molecular weight of 401.53 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate is sourced from PubChem (CID 10318880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).