1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride

C12H11ClO2S — CID 165490580

IUPAC1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1(CC#Cc2ccccc2)CC1
InChIInChI=1S/C12H11ClO2S/c13-16(14,15)12(9-10-12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6H,8-10H2
InChIKeyVJLJELVYVQPRAR-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.53
Rot. Bonds2

About 1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride

1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride (PubChem CID 165490580) has the molecular formula C12H11ClO2S and a molecular weight of 254.74 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride
PubChem CID165490580
Molecular FormulaC12H11ClO2S
Molecular Weight254.74 g/mol
Exact Mass254.02
IUPAC Name1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1(CC#Cc2ccccc2)CC1
InChIInChI=1S/C12H11ClO2S/c13-16(14,15)12(9-10-12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6H,8-10H2
InChIKeyVJLJELVYVQPRAR-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride?
The IUPAC name of 1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride (CID 165490580) is 1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride.
What is the SMILES notation for 1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride?
The canonical SMILES for 1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride is O=S(=O)(Cl)C1(CC#Cc2ccccc2)CC1.
What is the InChIKey of 1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride?
The InChIKey is VJLJELVYVQPRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2S/c13-16(14,15)12(9-10-12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6H,8-10H2.
What are the key properties of 1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride?
1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride has a molecular weight of 254.74 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride is sourced from PubChem (CID 165490580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).