1-(3-chloropropylsulfonyl)-4-propylbenzene

C12H17ClO2S — CID 93189173

IUPAC1-(3-chloropropylsulfonyl)-4-propylbenzene
SMILESCCCc1ccc(S(=O)(=O)CCCCl)cc1
InChIInChI=1S/C12H17ClO2S/c1-2-4-11-5-7-12(8-6-11)16(14,15)10-3-9-13/h5-8H,2-4,9-10H2,1H3
InChIKeyCJIWEJVESKFQQM-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.04
Rot. Bonds6

About 1-(3-chloropropylsulfonyl)-4-propylbenzene

1-(3-chloropropylsulfonyl)-4-propylbenzene (PubChem CID 93189173) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-4-propylbenzene.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-4-propylbenzene
PubChem CID93189173
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name1-(3-chloropropylsulfonyl)-4-propylbenzene
SMILESCCCc1ccc(S(=O)(=O)CCCCl)cc1
InChIInChI=1S/C12H17ClO2S/c1-2-4-11-5-7-12(8-6-11)16(14,15)10-3-9-13/h5-8H,2-4,9-10H2,1H3
InChIKeyCJIWEJVESKFQQM-UHFFFAOYSA-N
XLogP3.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.04
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-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene
CID 93189797
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-chloro-4-(4-chlorobutylsulfonyl)benzene
CID 21272154
1-tert-butylsulfonyl-4-propylbenzene
CID 20680785
3-chloro-N-(4-pentylphenyl)propane-1-sulfonamide
CID 61250073
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline
CID 65029570
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
1-nonyl-4-(2,3,3-tribromoprop-2-enylsulfonyl)benzene
CID 518033
1-dodecyl-4-(3-methyltridecylsulfonyl)benzene
CID 173458104
(4-propylsulfonylphenyl)methanamine
CID 57438061

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-4-propylbenzene?
The IUPAC name of 1-(3-chloropropylsulfonyl)-4-propylbenzene (CID 93189173) is 1-(3-chloropropylsulfonyl)-4-propylbenzene.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-4-propylbenzene?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-4-propylbenzene is CCCc1ccc(S(=O)(=O)CCCCl)cc1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-4-propylbenzene?
The InChIKey is CJIWEJVESKFQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-2-4-11-5-7-12(8-6-11)16(14,15)10-3-9-13/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-4-propylbenzene?
1-(3-chloropropylsulfonyl)-4-propylbenzene has a molecular weight of 260.79 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-4-propylbenzene is sourced from PubChem (CID 93189173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).