methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate

C10H8Cl2O3S — CID 106436088

IUPACmethyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate
SMILESCOC(=O)/C=C/S(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2O3S/c1-15-10(13)4-5-16(14)7-2-3-8(11)9(12)6-7/h2-6H,1H3/b5-4+
InChIKeyHMWDCWJDGDVMMK-SNAWJCMRSA-N
MW279.14 g/mol
LogP2.79
Rot. Bonds3

About methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate

methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate (PubChem CID 106436088) has the molecular formula C10H8Cl2O3S and a molecular weight of 279.14 g/mol. Its IUPAC name is methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate
PubChem CID106436088
Molecular FormulaC10H8Cl2O3S
Molecular Weight279.14 g/mol
Exact Mass277.96
IUPAC Namemethyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate
SMILESCOC(=O)/C=C/S(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2O3S/c1-15-10(13)4-5-16(14)7-2-3-8(11)9(12)6-7/h2-6H,1H3/b5-4+
InChIKeyHMWDCWJDGDVMMK-SNAWJCMRSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate
CID 106435977
methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate
CID 106435991
methyl (E)-3-(benzenesulfinyl)prop-2-enoate
CID 11095882
methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate
CID 106435975
methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate
CID 106436113
methyl (E)-3-chlorosulfinylprop-2-enoate
CID 100934693
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate
CID 102094986
sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate
CID 165454457
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 59820149

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate?
The IUPAC name of methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate (CID 106436088) is methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate is COC(=O)/C=C/S(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate?
The InChIKey is HMWDCWJDGDVMMK-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H8Cl2O3S/c1-15-10(13)4-5-16(14)7-2-3-8(11)9(12)6-7/h2-6H,1H3/b5-4+.
What are the key properties of methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate?
methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate has a molecular weight of 279.14 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate is sourced from PubChem (CID 106436088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).