1-(3-chloropropylsulfonyl)-3-methylbenzene

C10H13ClO2S — CID 21272204

IUPAC1-(3-chloropropylsulfonyl)-3-methylbenzene
SMILESCc1cccc(S(=O)(=O)CCCCl)c1
InChIInChI=1S/C10H13ClO2S/c1-9-4-2-5-10(8-9)14(12,13)7-3-6-11/h2,4-5,8H,3,6-7H2,1H3
InChIKeyOSUWWEGMXOGWIG-UHFFFAOYSA-N
MW232.73 g/mol
LogP2.40
Rot. Bonds4

About 1-(3-chloropropylsulfonyl)-3-methylbenzene

1-(3-chloropropylsulfonyl)-3-methylbenzene (PubChem CID 21272204) has the molecular formula C10H13ClO2S and a molecular weight of 232.73 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-3-methylbenzene
PubChem CID21272204
Molecular FormulaC10H13ClO2S
Molecular Weight232.73 g/mol
Exact Mass232.03
IUPAC Name1-(3-chloropropylsulfonyl)-3-methylbenzene
SMILESCc1cccc(S(=O)(=O)CCCCl)c1
InChIInChI=1S/C10H13ClO2S/c1-9-4-2-5-10(8-9)14(12,13)7-3-6-11/h2,4-5,8H,3,6-7H2,1H3
InChIKeyOSUWWEGMXOGWIG-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 52.40
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

3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine
CID 64675077
4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
CID 75508486
1-(2-ethoxyethylsulfonyl)-3-methylbenzene
CID 91509365
2,2-dimethyl-6-(3-methylphenyl)sulfonylhexan-1-amine
CID 106714769
1-(2-azidoethylsulfonyl)-3-methylbenzene
CID 55138777
1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
CID 84599875
1-methyl-3-prop-2-ynylsulfonylbenzene
CID 82368810
1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene
CID 112649405
1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole
CID 75508409
2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
CID 57033435
1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine
CID 86794877
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858598

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-3-methylbenzene?
The IUPAC name of 1-(3-chloropropylsulfonyl)-3-methylbenzene (CID 21272204) is 1-(3-chloropropylsulfonyl)-3-methylbenzene.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-3-methylbenzene?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-3-methylbenzene is Cc1cccc(S(=O)(=O)CCCCl)c1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-3-methylbenzene?
The InChIKey is OSUWWEGMXOGWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S/c1-9-4-2-5-10(8-9)14(12,13)7-3-6-11/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-3-methylbenzene?
1-(3-chloropropylsulfonyl)-3-methylbenzene has a molecular weight of 232.73 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-3-methylbenzene is sourced from PubChem (CID 21272204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).