1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene

C12H13ClO2S — CID 174519850

IUPAC1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene
SMILESC=CC(C1CC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2S/c1-2-12(9-6-7-9)16(14,15)11-5-3-4-10(13)8-11/h2-5,8-9,12H,1,6-7H2
InChIKeyKSPURYAUMMWIIB-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.08
Rot. Bonds4

About 1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene

1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene (PubChem CID 174519850) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene
PubChem CID174519850
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC Name1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene
SMILESC=CC(C1CC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2S/c1-2-12(9-6-7-9)16(14,15)11-5-3-4-10(13)8-11/h2-5,8-9,12H,1,6-7H2
InChIKeyKSPURYAUMMWIIB-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene?
The IUPAC name of 1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene (CID 174519850) is 1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene.
What is the SMILES notation for 1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene?
The canonical SMILES for 1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene is C=CC(C1CC1)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene?
The InChIKey is KSPURYAUMMWIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c1-2-12(9-6-7-9)16(14,15)11-5-3-4-10(13)8-11/h2-5,8-9,12H,1,6-7H2.
What are the key properties of 1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene?
1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene has a molecular weight of 256.75 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1-cyclopropylprop-2-enylsulfonyl)benzene is sourced from PubChem (CID 174519850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).