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

Benzyl 4-chlorobutyl sulfone
CID 284426
1-(Chloromethyl)-4-(methanesulfonylmethyl)benzene
CID 59350817
1-(Chloromethyl)-3-(methanesulfonylmethyl)benzene
CID 83519362
3-Benzylsulfonylpropyl chloride
CID 282170
Benzene, [1-chloro-2-(methylsulfonyl)ethyl]-
CID 586672
[(1R)-1-chloro-2-methylsulfonylpropyl]benzene
CID 13763625
[(1S)-1-chloro-2-methylsulfonylpropyl]benzene
CID 13763626
1-Chloro-1,2,4,5-tetrahydro-3-benzothiepine 3,3-dioxide
CID 220256
1-[(E)-5-chloro-1-methylsulfinylpent-2-en-2-yl]-4-fluorobenzene
CID 54607544
1-(4-Chlorobutylsulfinylmethyl)-3-fluorobenzene
CID 10444728
1-(4-Chlorobutylsulfinylmethyl)-2,4,5-trifluoro-3-methylbenzene
CID 23126481
1-(3-Chloropropylsulfonylmethyl)-4-fluorobenzene
CID 54433106

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).