1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene

C17H27ClO2S — CID 159161335

IUPAC1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1cccc(Cl)c1
InChIInChI=1S/C17H27ClO2S/c1-17(2,3)21(19,20)13-8-6-4-5-7-10-15-11-9-12-16(18)14-15/h9,11-12,14H,4-8,10,13H2,1-3H3
InChIKeyZPYCMEQREFHVTK-UHFFFAOYSA-N
MW330.92 g/mol
LogP5.05
Rot. Bonds8

About 1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene

1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene (PubChem CID 159161335) has the molecular formula C17H27ClO2S and a molecular weight of 330.92 g/mol. Its IUPAC name is 1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene.

Molecular Properties

Compound Name1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
PubChem CID159161335
Molecular FormulaC17H27ClO2S
Molecular Weight330.92 g/mol
Exact Mass330.14
IUPAC Name1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1cccc(Cl)c1
InChIInChI=1S/C17H27ClO2S/c1-17(2,3)21(19,20)13-8-6-4-5-7-10-15-11-9-12-16(18)14-15/h9,11-12,14H,4-8,10,13H2,1-3H3
InChIKeyZPYCMEQREFHVTK-UHFFFAOYSA-N
XLogP5.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.92
LogP ≤ 55.05
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

4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene
CID 159702488
2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
CID 158703910
1-chloro-3-octylbenzene
CID 11458768
1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene
CID 159769567
N-[4-(3-chlorophenyl)butyl]propane-1-sulfonamide
CID 110601627
4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378
4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene
CID 159594806
1-chloro-3-(7-methyloctyl)benzene
CID 168947295
6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
CID 64505258
4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
CID 59546163
butyl-[4-(3-chlorophenyl)butyl]phosphinic acid
CID 172814353
1-chloro-3-(3-fluoropropyl)benzene
CID 54201496

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene?
The IUPAC name of 1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene (CID 159161335) is 1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene.
What is the SMILES notation for 1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene?
The canonical SMILES for 1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene is CC(C)(C)S(=O)(=O)CCCCCCCc1cccc(Cl)c1.
What is the InChIKey of 1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene?
The InChIKey is ZPYCMEQREFHVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO2S/c1-17(2,3)21(19,20)13-8-6-4-5-7-10-15-11-9-12-16(18)14-15/h9,11-12,14H,4-8,10,13H2,1-3H3.
What are the key properties of 1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene?
1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene has a molecular weight of 330.92 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene is sourced from PubChem (CID 159161335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).