[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid

C15H19ClO3S — CID 174328167

IUPAC[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid
SMILESCCc1cc(C(C)=C(C)C)c(CS(=O)O)cc1C(=O)Cl
InChIInChI=1S/C15H19ClO3S/c1-5-11-6-13(10(4)9(2)3)12(8-20(18)19)7-14(11)15(16)17/h6-7H,5,8H2,1-4H3,(H,18,19)
InChIKeyBWEMZHVHLCEYGM-UHFFFAOYSA-N
MW314.83 g/mol
LogP4.16
Rot. Bonds5

About [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid

[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid (PubChem CID 174328167) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid
PubChem CID174328167
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Name[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid
SMILESCCc1cc(C(C)=C(C)C)c(CS(=O)O)cc1C(=O)Cl
InChIInChI=1S/C15H19ClO3S/c1-5-11-6-13(10(4)9(2)3)12(8-20(18)19)7-14(11)15(16)17/h6-7H,5,8H2,1-4H3,(H,18,19)
InChIKeyBWEMZHVHLCEYGM-UHFFFAOYSA-N
XLogP4.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid?
The IUPAC name of [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid (CID 174328167) is [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid.
What is the SMILES notation for [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid?
The canonical SMILES for [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid is CCc1cc(C(C)=C(C)C)c(CS(=O)O)cc1C(=O)Cl.
What is the InChIKey of [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid?
The InChIKey is BWEMZHVHLCEYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3S/c1-5-11-6-13(10(4)9(2)3)12(8-20(18)19)7-14(11)15(16)17/h6-7H,5,8H2,1-4H3,(H,18,19).
What are the key properties of [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid?
[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid has a molecular weight of 314.83 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174328167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).