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

C15H18ClO3S- — CID 174328166

IUPAC[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate
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)/p-1
InChIKeyBWEMZHVHLCEYGM-UHFFFAOYSA-M
MW313.83 g/mol
LogP3.82
Rot. Bonds5

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

[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate (PubChem CID 174328166) has the molecular formula C15H18ClO3S- and a molecular weight of 313.83 g/mol. Its IUPAC name is [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate
PubChem CID174328166
Molecular FormulaC15H18ClO3S-
Molecular Weight313.83 g/mol
Exact Mass313.07
IUPAC Name[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate
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)/p-1
InChIKeyBWEMZHVHLCEYGM-UHFFFAOYSA-M
XLogP3.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinic acid
CID 174328167
2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride
CID 19688152
(2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate
CID 174420686
(2-carbonochloridoylphenyl)methanesulfinate
CID 175248926
2-ethylbenzene-1,4-dicarbonyl chloride
CID 19915511
4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 18927085
[4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate
CID 155023750
2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride
CID 140975839
(3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate
CID 174624461
(2-carboxyphenyl)methanesulfinate
CID 57244136
(4-carbamoyl-2-methylphenyl)methanesulfinate
CID 70670718
2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride
CID 140975842

Frequently Asked Questions

What is the IUPAC name of [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate?
The IUPAC name of [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate (CID 174328166) is [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate.
What is the SMILES notation for [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate?
The canonical SMILES for [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate 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]methanesulfinate?
The InChIKey is BWEMZHVHLCEYGM-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate?
[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate has a molecular weight of 313.83 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate is sourced from PubChem (CID 174328166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).