4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene

C17H26Cl2O2S — CID 159702488

IUPAC4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H26Cl2O2S/c1-17(2,3)22(20,21)12-8-6-4-5-7-9-14-10-11-15(18)16(19)13-14/h10-11,13H,4-9,12H2,1-3H3
InChIKeyNWSHMKPTQTUBIV-UHFFFAOYSA-N
MW365.37 g/mol
LogP5.70
Rot. Bonds8

About 4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene

4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene (PubChem CID 159702488) has the molecular formula C17H26Cl2O2S and a molecular weight of 365.37 g/mol. Its IUPAC name is 4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene.

Molecular Properties

Compound Name4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene
PubChem CID159702488
Molecular FormulaC17H26Cl2O2S
Molecular Weight365.37 g/mol
Exact Mass364.10
IUPAC Name4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H26Cl2O2S/c1-17(2,3)22(20,21)12-8-6-4-5-7-9-14-10-11-15(18)16(19)13-14/h10-11,13H,4-9,12H2,1-3H3
InChIKeyNWSHMKPTQTUBIV-UHFFFAOYSA-N
XLogP5.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.37
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
CID 159161335
4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene
CID 159594806
4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
CID 59546163
9-(3,4-dichlorophenyl)-3-methylnonan-3-ol
CID 22760127
6-(3,4-dichlorophenyl)-N-methylhexan-1-amine
CID 65308866
13-(3,4-dichlorophenyl)-N,N-dimethyltridecan-1-amine
CID 53446484
N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline
CID 106723040
2-(3,4-dichlorophenyl)ethanesulfonamide
CID 112639856
4-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxane
CID 158454649
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine
CID 59545904
2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
CID 158703910

Frequently Asked Questions

What is the IUPAC name of 4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene?
The IUPAC name of 4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene (CID 159702488) is 4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene.
What is the SMILES notation for 4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene?
The canonical SMILES for 4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene is CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene?
The InChIKey is NWSHMKPTQTUBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2O2S/c1-17(2,3)22(20,21)12-8-6-4-5-7-9-14-10-11-15(18)16(19)13-14/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of 4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene?
4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene has a molecular weight of 365.37 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene is sourced from PubChem (CID 159702488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).