[4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate

C20H21NO7S — CID 132942229

IUPAC[4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOc1ccc(CSC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H21NO7S/c1-20(2,3)18(22)27-13-26-16-8-4-14(5-9-16)12-29-19(23)28-17-10-6-15(7-11-17)21(24)25/h4-11H,12-13H2,1-3H3
InChIKeyCSCMQRMPRWDNCB-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.95
Rot. Bonds7

About [4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 132942229) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is [4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate
PubChem CID132942229
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name[4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOc1ccc(CSC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H21NO7S/c1-20(2,3)18(22)27-13-26-16-8-4-14(5-9-16)12-29-19(23)28-17-10-6-15(7-11-17)21(24)25/h4-11H,12-13H2,1-3H3
InChIKeyCSCMQRMPRWDNCB-UHFFFAOYSA-N
XLogP4.95
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Frequently Asked Questions

What is the IUPAC name of [4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 132942229) is [4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOc1ccc(CSC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate?
The InChIKey is CSCMQRMPRWDNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-20(2,3)18(22)27-13-26-16-8-4-14(5-9-16)12-29-19(23)28-17-10-6-15(7-11-17)21(24)25/h4-11H,12-13H2,1-3H3.
What are the key properties of [4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate?
[4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 419.46 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 132942229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).