(1-chloro-5-propan-2-ylsulfonylpentyl)benzene

C14H21ClO2S — CID 106732517

IUPAC(1-chloro-5-propan-2-ylsulfonylpentyl)benzene
SMILESCC(C)S(=O)(=O)CCCCC(Cl)c1ccccc1
InChIInChI=1S/C14H21ClO2S/c1-12(2)18(16,17)11-7-6-10-14(15)13-8-4-3-5-9-13/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3
InChIKeyYNJSJGKKUUKJIT-UHFFFAOYSA-N
MW288.84 g/mol
LogP3.96
Rot. Bonds7

About (1-chloro-5-propan-2-ylsulfonylpentyl)benzene

(1-chloro-5-propan-2-ylsulfonylpentyl)benzene (PubChem CID 106732517) has the molecular formula C14H21ClO2S and a molecular weight of 288.84 g/mol. Its IUPAC name is (1-chloro-5-propan-2-ylsulfonylpentyl)benzene.

Molecular Properties

Compound Name(1-chloro-5-propan-2-ylsulfonylpentyl)benzene
PubChem CID106732517
Molecular FormulaC14H21ClO2S
Molecular Weight288.84 g/mol
Exact Mass288.10
IUPAC Name(1-chloro-5-propan-2-ylsulfonylpentyl)benzene
SMILESCC(C)S(=O)(=O)CCCCC(Cl)c1ccccc1
InChIInChI=1S/C14H21ClO2S/c1-12(2)18(16,17)11-7-6-10-14(15)13-8-4-3-5-9-13/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3
InChIKeyYNJSJGKKUUKJIT-UHFFFAOYSA-N
XLogP3.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-phenyl-5-propan-2-ylsulfonylpentan-1-amine
CID 106732316
(1-chloro-7-methyloctyl)benzene
CID 83169221
(1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene
CID 106734611
22-chloro-22-phenyldocosane-1,1-diol
CID 139822456
11-chloro-N,N-dimethyl-11-phenylundecan-1-amine
CID 54460837
(1-chloro-5-ethoxypentyl)benzene
CID 64506670
1-phenyl-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 103912531
1-phenyl-4-propan-2-ylsulfonylbutan-1-one
CID 64635424
5-ethylsulfonyl-1-phenylpentan-1-ol
CID 65095328
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
1-(1-chloropentyl)-4-phenylbenzene
CID 63429246
2-phenyl-3-propan-2-ylsulfonylpropanoic acid
CID 64560377

Frequently Asked Questions

What is the IUPAC name of (1-chloro-5-propan-2-ylsulfonylpentyl)benzene?
The IUPAC name of (1-chloro-5-propan-2-ylsulfonylpentyl)benzene (CID 106732517) is (1-chloro-5-propan-2-ylsulfonylpentyl)benzene.
What is the SMILES notation for (1-chloro-5-propan-2-ylsulfonylpentyl)benzene?
The canonical SMILES for (1-chloro-5-propan-2-ylsulfonylpentyl)benzene is CC(C)S(=O)(=O)CCCCC(Cl)c1ccccc1.
What is the InChIKey of (1-chloro-5-propan-2-ylsulfonylpentyl)benzene?
The InChIKey is YNJSJGKKUUKJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2S/c1-12(2)18(16,17)11-7-6-10-14(15)13-8-4-3-5-9-13/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3.
What are the key properties of (1-chloro-5-propan-2-ylsulfonylpentyl)benzene?
(1-chloro-5-propan-2-ylsulfonylpentyl)benzene has a molecular weight of 288.84 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-5-propan-2-ylsulfonylpentyl)benzene is sourced from PubChem (CID 106732517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).