methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate

C15H13ClO3S — CID 82969751

IUPACmethyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClO3S/c1-19-15(17)14-8-3-2-5-11(14)10-20(18)13-7-4-6-12(16)9-13/h2-9H,10H2,1H3
InChIKeyXLUNSFBNXNBLFZ-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.43
Rot. Bonds4

About methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate

methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate (PubChem CID 82969751) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate
PubChem CID82969751
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Namemethyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClO3S/c1-19-15(17)14-8-3-2-5-11(14)10-20(18)13-7-4-6-12(16)9-13/h2-9H,10H2,1H3
InChIKeyXLUNSFBNXNBLFZ-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate
CID 82956938
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225
2-[(3-methylphenyl)sulfinylmethyl]benzoic acid
CID 61303781
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]aniline
CID 62647032
1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene
CID 66757222
propan-2-yl 2-(3-chlorophenyl)sulfinylacetate
CID 62647010
methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate
CID 91178796
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 2-[[4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate
CID 141094208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate?
The IUPAC name of methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate (CID 82969751) is methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate.
What is the SMILES notation for methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate?
The canonical SMILES for methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate?
The InChIKey is XLUNSFBNXNBLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-19-15(17)14-8-3-2-5-11(14)10-20(18)13-7-4-6-12(16)9-13/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate?
methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate has a molecular weight of 308.79 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate is sourced from PubChem (CID 82969751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).