1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate

C13H14ClO5S2- — CID 174316605

IUPAC1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate
SMILESCc1cc(C2(S(=O)[O-])CCC2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C13H15ClO5S2/c1-8-6-10(13(20(16)17)4-3-5-13)11(21(2,18)19)7-9(8)12(14)15/h6-7H,3-5H2,1-2H3,(H,16,17)/p-1
InChIKeyBAQSSQMXBFFCTQ-UHFFFAOYSA-M
MW349.84 g/mol
LogP2.04
Rot. Bonds4

About 1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate

1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate (PubChem CID 174316605) has the molecular formula C13H14ClO5S2- and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate.

Molecular Properties

Compound Name1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate
PubChem CID174316605
Molecular FormulaC13H14ClO5S2-
Molecular Weight349.84 g/mol
Exact Mass349.00
IUPAC Name1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate
SMILESCc1cc(C2(S(=O)[O-])CCC2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C13H15ClO5S2/c1-8-6-10(13(20(16)17)4-3-5-13)11(21(2,18)19)7-9(8)12(14)15/h6-7H,3-5H2,1-2H3,(H,16,17)/p-1
InChIKeyBAQSSQMXBFFCTQ-UHFFFAOYSA-M
XLogP2.04
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate?
The IUPAC name of 1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate (CID 174316605) is 1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate.
What is the SMILES notation for 1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate?
The canonical SMILES for 1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate is Cc1cc(C2(S(=O)[O-])CCC2)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate?
The InChIKey is BAQSSQMXBFFCTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15ClO5S2/c1-8-6-10(13(20(16)17)4-3-5-13)11(21(2,18)19)7-9(8)12(14)15/h6-7H,3-5H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate?
1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate has a molecular weight of 349.84 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbonochloridoyl-5-methyl-2-methylsulfonylphenyl)cyclobutane-1-sulfinate is sourced from PubChem (CID 174316605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).