1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene

C15H21Cl2FO2S — CID 106734883

IUPAC1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene
SMILESCC(C)(C)S(=O)(=O)CCC(CCl)(CCl)c1ccccc1F
InChIInChI=1S/C15H21Cl2FO2S/c1-14(2,3)21(19,20)9-8-15(10-16,11-17)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3
InChIKeyNSGMKCDDTXEODS-UHFFFAOYSA-N
MW355.30 g/mol
LogP4.14
Rot. Bonds6

About 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene

1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene (PubChem CID 106734883) has the molecular formula C15H21Cl2FO2S and a molecular weight of 355.30 g/mol. Its IUPAC name is 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene
PubChem CID106734883
Molecular FormulaC15H21Cl2FO2S
Molecular Weight355.30 g/mol
Exact Mass354.06
IUPAC Name1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene
SMILESCC(C)(C)S(=O)(=O)CCC(CCl)(CCl)c1ccccc1F
InChIInChI=1S/C15H21Cl2FO2S/c1-14(2,3)21(19,20)9-8-15(10-16,11-17)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3
InChIKeyNSGMKCDDTXEODS-UHFFFAOYSA-N
XLogP4.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 54.14
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

1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene
CID 106734877
1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene
CID 79453500
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene
CID 106734859
2-(2-tert-butylsulfonylethyl)-2-(2-chlorophenyl)propane-1,3-diol
CID 106734814
1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 106734886
2-(2-fluorophenyl)-4-methylsulfonylbutan-2-ol
CID 65145426
1-bromo-2-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734891
4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)-2-methylbutane
CID 106734842
1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene
CID 79453920
1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
CID 79453577
1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
CID 79453768
N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline
CID 106730990

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene?
The IUPAC name of 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene (CID 106734883) is 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene?
The canonical SMILES for 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene is CC(C)(C)S(=O)(=O)CCC(CCl)(CCl)c1ccccc1F.
What is the InChIKey of 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene?
The InChIKey is NSGMKCDDTXEODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2FO2S/c1-14(2,3)21(19,20)9-8-15(10-16,11-17)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene?
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene has a molecular weight of 355.30 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene is sourced from PubChem (CID 106734883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).