tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate

C20H29ClO3S — CID 11610698

IUPACtert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate
SMILESC/C(CCCCCC(=O)OC(C)(C)C)=C(\Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C20H29ClO3S/c1-15-11-13-17(14-12-15)25(23)19(21)16(2)9-7-6-8-10-18(22)24-20(3,4)5/h11-14H,6-10H2,1-5H3/b19-16-
InChIKeyXRVAGMLCPXVGSA-MNDPQUGUSA-N
MW384.97 g/mol
LogP5.87
Rot. Bonds8

About tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate

tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate (PubChem CID 11610698) has the molecular formula C20H29ClO3S and a molecular weight of 384.97 g/mol. Its IUPAC name is tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate.

Molecular Properties

Compound Nametert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate
PubChem CID11610698
Molecular FormulaC20H29ClO3S
Molecular Weight384.97 g/mol
Exact Mass384.15
IUPAC Nametert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate
SMILESC/C(CCCCCC(=O)OC(C)(C)C)=C(\Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C20H29ClO3S/c1-15-11-13-17(14-12-15)25(23)19(21)16(2)9-7-6-8-10-18(22)24-20(3,4)5/h11-14H,6-10H2,1-5H3/b19-16-
InChIKeyXRVAGMLCPXVGSA-MNDPQUGUSA-N
XLogP5.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.97
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
Tert-butyl 2-(4-sulfanylphenyl)acetate
CID 58263886
Tert-butyl 2-fluoro-2-(4-methylsulfonylphenyl)acetate
CID 176439070
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
Methyl 3-(4-methanesulfonylphenyl)propanoate
CID 70826340
Cyclohexanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 181420
Ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
CID 10936104
2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid
CID 166855335
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
methyl (2R)-2-[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopent-2-en-1-yl]propanoate
CID 11460566
tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate
CID 11545481

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate?
The IUPAC name of tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate (CID 11610698) is tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate.
What is the SMILES notation for tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate?
The canonical SMILES for tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate is C/C(CCCCCC(=O)OC(C)(C)C)=C(\Cl)S(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate?
The InChIKey is XRVAGMLCPXVGSA-MNDPQUGUSA-N. The full InChI is InChI=1S/C20H29ClO3S/c1-15-11-13-17(14-12-15)25(23)19(21)16(2)9-7-6-8-10-18(22)24-20(3,4)5/h11-14H,6-10H2,1-5H3/b19-16-.
What are the key properties of tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate?
tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate has a molecular weight of 384.97 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate is sourced from PubChem (CID 11610698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).