1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate

C13H16ClNO8S2 — CID 87675722

IUPAC1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate
SMILESCC(OC(=O)CC(Cl)(S(C)(=O)=O)S(C)(=O)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClNO8S2/c1-9(10-5-4-6-11(7-10)15(17)18)23-12(16)8-13(14,24(2,19)20)25(3,21)22/h4-7,9H,8H2,1-3H3
InChIKeyVZKXINWZRJMCOJ-UHFFFAOYSA-N
MW413.86 g/mol
LogP1.57
Rot. Bonds7

About 1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate

1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate (PubChem CID 87675722) has the molecular formula C13H16ClNO8S2 and a molecular weight of 413.86 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate.

Molecular Properties

Compound Name1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate
PubChem CID87675722
Molecular FormulaC13H16ClNO8S2
Molecular Weight413.86 g/mol
Exact Mass413.00
IUPAC Name1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate
SMILESCC(OC(=O)CC(Cl)(S(C)(=O)=O)S(C)(=O)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClNO8S2/c1-9(10-5-4-6-11(7-10)15(17)18)23-12(16)8-13(14,24(2,19)20)25(3,21)22/h4-7,9H,8H2,1-3H3
InChIKeyVZKXINWZRJMCOJ-UHFFFAOYSA-N
XLogP1.57
TPSA137.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8879908
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate
CID 9060880
[(1R)-1-(3-nitrophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852093
1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18273363
[(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 8949679
1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
CID 18092152
[(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727377
2-(3-nitrophenyl)propyl methanesulfonate
CID 139350625
2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol
CID 102550503
[(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958360
1,1,1-trifluoro-5-(3-nitrophenyl)hexan-3-one
CID 139350010

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate?
The IUPAC name of 1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate (CID 87675722) is 1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate.
What is the SMILES notation for 1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate?
The canonical SMILES for 1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate is CC(OC(=O)CC(Cl)(S(C)(=O)=O)S(C)(=O)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate?
The InChIKey is VZKXINWZRJMCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO8S2/c1-9(10-5-4-6-11(7-10)15(17)18)23-12(16)8-13(14,24(2,19)20)25(3,21)22/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate?
1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate has a molecular weight of 413.86 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate is sourced from PubChem (CID 87675722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).