2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene

C13H10ClFNO2S- — CID 174587193

IUPAC2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCc1ccc(N(c2ccc(F)cc2Cl)S(=O)[O-])cc1
InChIInChI=1S/C13H11ClFNO2S/c1-9-2-5-11(6-3-9)16(19(17)18)13-7-4-10(15)8-12(13)14/h2-8H,1H3,(H,17,18)/p-1
InChIKeyBTZRTLHZYWCJHH-UHFFFAOYSA-M
MW298.75 g/mol
LogP3.72
Rot. Bonds3

About 2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene

2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene (PubChem CID 174587193) has the molecular formula C13H10ClFNO2S- and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene
PubChem CID174587193
Molecular FormulaC13H10ClFNO2S-
Molecular Weight298.75 g/mol
Exact Mass298.01
IUPAC Name2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCc1ccc(N(c2ccc(F)cc2Cl)S(=O)[O-])cc1
InChIInChI=1S/C13H11ClFNO2S/c1-9-2-5-11(6-3-9)16(19(17)18)13-7-4-10(15)8-12(13)14/h2-8H,1H3,(H,17,18)/p-1
InChIKeyBTZRTLHZYWCJHH-UHFFFAOYSA-M
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.72
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-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671554
2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene
CID 67299149
1-(2-chloro-4-fluorophenyl)-1-methylhydrazine
CID 123629808
2-chloro-4-fluoro-1-[2-[methyl(sulfinato)amino]ethyl]benzene
CID 70395698
2-(3-fluorophenyl)-4-(2-methyl-N-sulfinatoanilino)thiophene
CID 91182680
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
CID 68672151
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
CID 68672154
2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene
CID 91217146
4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene
CID 175554663
4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672082
2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672223
3-chloro-4-(N,4-dimethylanilino)benzaldehyde
CID 81146280

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene?
The IUPAC name of 2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene (CID 174587193) is 2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene is Cc1ccc(N(c2ccc(F)cc2Cl)S(=O)[O-])cc1.
What is the InChIKey of 2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene?
The InChIKey is BTZRTLHZYWCJHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11ClFNO2S/c1-9-2-5-11(6-3-9)16(19(17)18)13-7-4-10(15)8-12(13)14/h2-8H,1H3,(H,17,18)/p-1.
What are the key properties of 2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene?
2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene has a molecular weight of 298.75 g/mol, XLogP of 3.72, 3 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-(4-methyl-N-sulfinatoanilino)benzene is sourced from PubChem (CID 174587193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).