1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene

C13H9ClFNO4S — CID 64717747

IUPAC1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H9ClFNO4S/c14-12-2-1-3-13(16(17)18)11(12)8-21(19,20)10-6-4-9(15)5-7-10/h1-7H,8H2
InChIKeyANJCXNBWOGQGMV-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.36
Rot. Bonds4

About 1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene

1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene (PubChem CID 64717747) has the molecular formula C13H9ClFNO4S and a molecular weight of 329.74 g/mol. Its IUPAC name is 1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
PubChem CID64717747
Molecular FormulaC13H9ClFNO4S
Molecular Weight329.74 g/mol
Exact Mass328.99
IUPAC Name1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H9ClFNO4S/c14-12-2-1-3-13(16(17)18)11(12)8-21(19,20)10-6-4-9(15)5-7-10/h1-7H,8H2
InChIKeyANJCXNBWOGQGMV-UHFFFAOYSA-N
XLogP3.36
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
CID 63747540
2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982
4-(2-chloro-6-nitrophenoxy)-N-(4-fluorophenyl)benzenesulfonamide
CID 2797528
3-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-1-amine
CID 81194712
4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81194325
1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81195283
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-difluorophenyl)methanamine
CID 63794809
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene
CID 89156894
1-(2-chloro-6-nitrophenyl)-3-(3-fluorophenyl)propan-2-amine
CID 65018067
methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
CID 1473503

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene?
The IUPAC name of 1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene (CID 64717747) is 1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene.
What is the SMILES notation for 1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene?
The canonical SMILES for 1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(Cl)c1CS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene?
The InChIKey is ANJCXNBWOGQGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO4S/c14-12-2-1-3-13(16(17)18)11(12)8-21(19,20)10-6-4-9(15)5-7-10/h1-7H,8H2.
What are the key properties of 1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene?
1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene has a molecular weight of 329.74 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene is sourced from PubChem (CID 64717747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).