1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene

C14H21ClO2S — CID 63205338

IUPAC1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccc(C(CC)C(C)Cl)cc1
InChIInChI=1S/C14H21ClO2S/c1-4-10-18(16,17)13-8-6-12(7-9-13)14(5-2)11(3)15/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyHFCYDDRRJNCALA-UHFFFAOYSA-N
MW288.84 g/mol
LogP3.99
Rot. Bonds6

About 1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene

1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene (PubChem CID 63205338) has the molecular formula C14H21ClO2S and a molecular weight of 288.84 g/mol. Its IUPAC name is 1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene.

Molecular Properties

Compound Name1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene
PubChem CID63205338
Molecular FormulaC14H21ClO2S
Molecular Weight288.84 g/mol
Exact Mass288.10
IUPAC Name1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccc(C(CC)C(C)Cl)cc1
InChIInChI=1S/C14H21ClO2S/c1-4-10-18(16,17)13-8-6-12(7-9-13)14(5-2)11(3)15/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyHFCYDDRRJNCALA-UHFFFAOYSA-N
XLogP3.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 53.99
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-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene
CID 63205484
1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene
CID 83927277
N-ethyl-2-(4-propylsulfonylphenyl)pentan-3-amine
CID 63561716
1-(4-propylsulfonylphenyl)butan-1-amine
CID 82550637
3-bromo-2-(4-propylsulfonylphenyl)propanenitrile
CID 63215778
4-propylsulfonylbenzenesulfonic acid
CID 163962227
N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline
CID 113426413
(4-propylsulfonylphenyl)methanamine
CID 57438061
N-ethyl-4-[2-(methylamino)pentan-3-yl]benzenesulfonamide
CID 63200532
3-methyl-1-(4-propylsulfonylphenyl)butan-2-ol
CID 63205185
2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol
CID 83927291
N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene?
The IUPAC name of 1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene (CID 63205338) is 1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene.
What is the SMILES notation for 1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene?
The canonical SMILES for 1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene is CCCS(=O)(=O)c1ccc(C(CC)C(C)Cl)cc1.
What is the InChIKey of 1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene?
The InChIKey is HFCYDDRRJNCALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2S/c1-4-10-18(16,17)13-8-6-12(7-9-13)14(5-2)11(3)15/h6-9,11,14H,4-5,10H2,1-3H3.
What are the key properties of 1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene?
1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene has a molecular weight of 288.84 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene is sourced from PubChem (CID 63205338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).