benzyl 5-(2-nitrophenyl)sulfinylpentanoate

C18H19NO5S — CID 45102548

IUPACbenzyl 5-(2-nitrophenyl)sulfinylpentanoate
SMILESO=C(CCCCS(=O)c1ccccc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C18H19NO5S/c20-18(24-14-15-8-2-1-3-9-15)12-6-7-13-25(23)17-11-5-4-10-16(17)19(21)22/h1-5,8-11H,6-7,12-14H2
InChIKeyJWWIZLSOCKTBGJ-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.62
Rot. Bonds9

About benzyl 5-(2-nitrophenyl)sulfinylpentanoate

benzyl 5-(2-nitrophenyl)sulfinylpentanoate (PubChem CID 45102548) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is benzyl 5-(2-nitrophenyl)sulfinylpentanoate.

Molecular Properties

Compound Namebenzyl 5-(2-nitrophenyl)sulfinylpentanoate
PubChem CID45102548
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namebenzyl 5-(2-nitrophenyl)sulfinylpentanoate
SMILESO=C(CCCCS(=O)c1ccccc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C18H19NO5S/c20-18(24-14-15-8-2-1-3-9-15)12-6-7-13-25(23)17-11-5-4-10-16(17)19(21)22/h1-5,8-11H,6-7,12-14H2
InChIKeyJWWIZLSOCKTBGJ-UHFFFAOYSA-N
XLogP3.62
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.62
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

4-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159
benzyl 3-nitropropanoate
CID 22960472
tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
CID 116662494
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 5-hydroxypentanoate
CID 19788674
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
benzyl 4-phenylbutanoate
CID 11961623
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 5-aminooxypentanoate
CID 71521535
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(2-nitrophenyl)sulfinylpentanoate?
The IUPAC name of benzyl 5-(2-nitrophenyl)sulfinylpentanoate (CID 45102548) is benzyl 5-(2-nitrophenyl)sulfinylpentanoate.
What is the SMILES notation for benzyl 5-(2-nitrophenyl)sulfinylpentanoate?
The canonical SMILES for benzyl 5-(2-nitrophenyl)sulfinylpentanoate is O=C(CCCCS(=O)c1ccccc1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl 5-(2-nitrophenyl)sulfinylpentanoate?
The InChIKey is JWWIZLSOCKTBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c20-18(24-14-15-8-2-1-3-9-15)12-6-7-13-25(23)17-11-5-4-10-16(17)19(21)22/h1-5,8-11H,6-7,12-14H2.
What are the key properties of benzyl 5-(2-nitrophenyl)sulfinylpentanoate?
benzyl 5-(2-nitrophenyl)sulfinylpentanoate has a molecular weight of 361.42 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(2-nitrophenyl)sulfinylpentanoate is sourced from PubChem (CID 45102548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).