1-(3-nitrophenyl)ethyl sulfite

C8H8NO5S- — CID 174614635

IUPAC1-(3-nitrophenyl)ethyl sulfite
SMILESCC(OS(=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO5S/c1-6(14-15(12)13)7-3-2-4-8(5-7)9(10)11/h2-6H,1H3,(H,12,13)/p-1
InChIKeyWNANHHYPCKOYCA-UHFFFAOYSA-M
MW230.22 g/mol
LogP1.47
Rot. Bonds4

About 1-(3-nitrophenyl)ethyl sulfite

1-(3-nitrophenyl)ethyl sulfite (PubChem CID 174614635) has the molecular formula C8H8NO5S- and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethyl sulfite.

Molecular Properties

Compound Name1-(3-nitrophenyl)ethyl sulfite
PubChem CID174614635
Molecular FormulaC8H8NO5S-
Molecular Weight230.22 g/mol
Exact Mass230.01
IUPAC Name1-(3-nitrophenyl)ethyl sulfite
SMILESCC(OS(=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO5S/c1-6(14-15(12)13)7-3-2-4-8(5-7)9(10)11/h2-6H,1H3,(H,12,13)/p-1
InChIKeyWNANHHYPCKOYCA-UHFFFAOYSA-M
XLogP1.47
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.47
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1-(3-nitrophenyl)ethyl sulfite 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

1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
1-(3-aminophenyl)ethyl sulfite
CID 174384162
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
CID 9356044
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate
CID 102399410
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
2-[1-(3-nitrophenyl)ethoxy]benzonitrile
CID 18090993

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)ethyl sulfite?
The IUPAC name of 1-(3-nitrophenyl)ethyl sulfite (CID 174614635) is 1-(3-nitrophenyl)ethyl sulfite.
What is the SMILES notation for 1-(3-nitrophenyl)ethyl sulfite?
The canonical SMILES for 1-(3-nitrophenyl)ethyl sulfite is CC(OS(=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)ethyl sulfite?
The InChIKey is WNANHHYPCKOYCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO5S/c1-6(14-15(12)13)7-3-2-4-8(5-7)9(10)11/h2-6H,1H3,(H,12,13)/p-1.
What are the key properties of 1-(3-nitrophenyl)ethyl sulfite?
1-(3-nitrophenyl)ethyl sulfite has a molecular weight of 230.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)ethyl sulfite is sourced from PubChem (CID 174614635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).