2-prop-2-enylsulfanylbenzenesulfonyl chloride

C9H9ClO2S2 — CID 88504082

IUPAC2-prop-2-enylsulfanylbenzenesulfonyl chloride
SMILESC=CCSc1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C9H9ClO2S2/c1-2-7-13-8-5-3-4-6-9(8)14(10,11)12/h2-6H,1,7H2
InChIKeyURICOGJDNSMBQJ-UHFFFAOYSA-N
MW248.76 g/mol
LogP2.89
Rot. Bonds4

About 2-prop-2-enylsulfanylbenzenesulfonyl chloride

2-prop-2-enylsulfanylbenzenesulfonyl chloride (PubChem CID 88504082) has the molecular formula C9H9ClO2S2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 2-prop-2-enylsulfanylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-prop-2-enylsulfanylbenzenesulfonyl chloride
PubChem CID88504082
Molecular FormulaC9H9ClO2S2
Molecular Weight248.76 g/mol
Exact Mass247.97
IUPAC Name2-prop-2-enylsulfanylbenzenesulfonyl chloride
SMILESC=CCSc1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C9H9ClO2S2/c1-2-7-13-8-5-3-4-6-9(8)14(10,11)12/h2-6H,1,7H2
InChIKeyURICOGJDNSMBQJ-UHFFFAOYSA-N
XLogP2.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanylbenzenesulfonyl chloride?
The IUPAC name of 2-prop-2-enylsulfanylbenzenesulfonyl chloride (CID 88504082) is 2-prop-2-enylsulfanylbenzenesulfonyl chloride.
What is the SMILES notation for 2-prop-2-enylsulfanylbenzenesulfonyl chloride?
The canonical SMILES for 2-prop-2-enylsulfanylbenzenesulfonyl chloride is C=CCSc1ccccc1S(=O)(=O)Cl.
What is the InChIKey of 2-prop-2-enylsulfanylbenzenesulfonyl chloride?
The InChIKey is URICOGJDNSMBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S2/c1-2-7-13-8-5-3-4-6-9(8)14(10,11)12/h2-6H,1,7H2.
What are the key properties of 2-prop-2-enylsulfanylbenzenesulfonyl chloride?
2-prop-2-enylsulfanylbenzenesulfonyl chloride has a molecular weight of 248.76 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanylbenzenesulfonyl chloride is sourced from PubChem (CID 88504082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).