ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate

C16H14ClNO4S — CID 70984981

IUPACethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C16H14ClNO4S/c1-2-22-16(19)10-11-3-8-15(14(17)9-11)23-13-6-4-12(5-7-13)18(20)21/h3-9H,2,10H2,1H3
InChIKeyHFTAENNNIKFADK-UHFFFAOYSA-N
MW351.81 g/mol
LogP4.51
Rot. Bonds6

About ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate

ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate (PubChem CID 70984981) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate
PubChem CID70984981
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Nameethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C16H14ClNO4S/c1-2-22-16(19)10-11-3-8-15(14(17)9-11)23-13-6-4-12(5-7-13)18(20)21/h3-9H,2,10H2,1H3
InChIKeyHFTAENNNIKFADK-UHFFFAOYSA-N
XLogP4.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879174
2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879286
ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate
CID 89159438
ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate
CID 70984993
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine
CID 63808882
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate
CID 130409188
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate (CID 70984981) is ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate is CCOC(=O)Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate?
The InChIKey is HFTAENNNIKFADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c1-2-22-16(19)10-11-3-8-15(14(17)9-11)23-13-6-4-12(5-7-13)18(20)21/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate?
ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate has a molecular weight of 351.81 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate is sourced from PubChem (CID 70984981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).