2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene

C9H10ClFNO2S- — CID 70395698

IUPAC2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene
SMILESCN(CCc1ccc(F)cc1Cl)S(=O)[O-]
InChIInChI=1S/C9H11ClFNO2S/c1-12(15(13)14)5-4-7-2-3-8(11)6-9(7)10/h2-3,6H,4-5H2,1H3,(H,13,14)/p-1
InChIKeyRCPBBKMYKSMNFR-UHFFFAOYSA-M
MW250.70 g/mol
LogP1.75
Rot. Bonds4

About 2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene

2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene (PubChem CID 70395698) has the molecular formula C9H10ClFNO2S- and a molecular weight of 250.70 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene
PubChem CID70395698
Molecular FormulaC9H10ClFNO2S-
Molecular Weight250.70 g/mol
Exact Mass250.01
IUPAC Name2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene
SMILESCN(CCc1ccc(F)cc1Cl)S(=O)[O-]
InChIInChI=1S/C9H11ClFNO2S/c1-12(15(13)14)5-4-7-2-3-8(11)6-9(7)10/h2-3,6H,4-5H2,1H3,(H,13,14)/p-1
InChIKeyRCPBBKMYKSMNFR-UHFFFAOYSA-M
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-fluorophenyl)methyl sulfite
CID 174745780
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CID 166179956
2-[2-(2-chloro-4-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
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CID 124863043
5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine
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4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 115665893
1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047987
N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 55002463
3-(2-chloro-4-fluorophenyl)propan-1-amine;hydrochloride
CID 75366828
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CID 63460741

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene?
The IUPAC name of 2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene (CID 70395698) is 2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene is CN(CCc1ccc(F)cc1Cl)S(=O)[O-].
What is the InChIKey of 2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene?
The InChIKey is RCPBBKMYKSMNFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11ClFNO2S/c1-12(15(13)14)5-4-7-2-3-8(11)6-9(7)10/h2-3,6H,4-5H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene?
2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene has a molecular weight of 250.70 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene is sourced from PubChem (CID 70395698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).