2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride

C14H10Cl4F2O2S — CID 159873600

IUPAC2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride
SMILESFc1ccc(CCl)c(Cl)c1.O=S(=O)(Cl)Cc1ccc(F)cc1Cl
InChIInChI=1S/C7H5Cl2FO2S.C7H5Cl2F/c8-7-3-6(10)2-1-5(7)4-13(9,11)12;8-4-5-1-2-6(10)3-7(5)9/h1-3H,4H2;1-3H,4H2
InChIKeyNSPUIDNKAOJCNN-UHFFFAOYSA-N
MW422.11 g/mol
LogP5.77
Rot. Bonds3

About 2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride

2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride (PubChem CID 159873600) has the molecular formula C14H10Cl4F2O2S and a molecular weight of 422.11 g/mol. Its IUPAC name is 2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride
PubChem CID159873600
Molecular FormulaC14H10Cl4F2O2S
Molecular Weight422.11 g/mol
Exact Mass419.91
IUPAC Name2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride
SMILESFc1ccc(CCl)c(Cl)c1.O=S(=O)(Cl)Cc1ccc(F)cc1Cl
InChIInChI=1S/C7H5Cl2FO2S.C7H5Cl2F/c8-7-3-6(10)2-1-5(7)4-13(9,11)12;8-4-5-1-2-6(10)3-7(5)9/h1-3H,4H2;1-3H,4H2
InChIKeyNSPUIDNKAOJCNN-UHFFFAOYSA-N
XLogP5.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.11
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-fluoro-1-[2-(4-fluorophenyl)ethenylsulfonylmethyl]benzene
CID 173204022
(5-chloro-2-fluorophenyl)methanesulfonyl chloride
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2-[(2-chloro-4-fluorophenyl)methylsulfonyl]pyridine
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[2-(dimethylamino)-5-fluorophenyl]methanesulfonyl chloride
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(2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide
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2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-4-methylaniline
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(3-chloro-2,4-difluorophenyl)methanesulfonyl chloride
CID 84806660
2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene
CID 87024513
N-[(2-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 3835603
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3338012
(2-chloro-4-fluorophenyl)methyl-trifluoroboranuide
CID 63703825
2,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]thiophene-3-sulfonamide
CID 3768405

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride?
The IUPAC name of 2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride (CID 159873600) is 2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride.
What is the SMILES notation for 2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride?
The canonical SMILES for 2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride is Fc1ccc(CCl)c(Cl)c1.O=S(=O)(Cl)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride?
The InChIKey is NSPUIDNKAOJCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2FO2S.C7H5Cl2F/c8-7-3-6(10)2-1-5(7)4-13(9,11)12;8-4-5-1-2-6(10)3-7(5)9/h1-3H,4H2;1-3H,4H2.
What are the key properties of 2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride?
2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride has a molecular weight of 422.11 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride is sourced from PubChem (CID 159873600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).