methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate

C18H15ClF2O5S — CID 24875528

IUPACmethyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate
SMILESCOC(=O)CC1(S(=O)(=O)c2ccc(Cl)cc2)CCOc2c(F)ccc(F)c21
InChIInChI=1S/C18H15ClF2O5S/c1-25-15(22)10-18(27(23,24)12-4-2-11(19)3-5-12)8-9-26-17-14(21)7-6-13(20)16(17)18/h2-7H,8-10H2,1H3
InChIKeyKQRRBEIMRKIZBS-UHFFFAOYSA-N
MW416.83 g/mol
LogP3.63
Rot. Bonds4

About methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate

methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate (PubChem CID 24875528) has the molecular formula C18H15ClF2O5S and a molecular weight of 416.83 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate
PubChem CID24875528
Molecular FormulaC18H15ClF2O5S
Molecular Weight416.83 g/mol
Exact Mass416.03
IUPAC Namemethyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate
SMILESCOC(=O)CC1(S(=O)(=O)c2ccc(Cl)cc2)CCOc2c(F)ccc(F)c21
InChIInChI=1S/C18H15ClF2O5S/c1-25-15(22)10-18(27(23,24)12-4-2-11(19)3-5-12)8-9-26-17-14(21)7-6-13(20)16(17)18/h2-7H,8-10H2,1H3
InChIKeyKQRRBEIMRKIZBS-UHFFFAOYSA-N
XLogP3.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate (CID 24875528) is methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate is COC(=O)CC1(S(=O)(=O)c2ccc(Cl)cc2)CCOc2c(F)ccc(F)c21.
What is the InChIKey of methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate?
The InChIKey is KQRRBEIMRKIZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2O5S/c1-25-15(22)10-18(27(23,24)12-4-2-11(19)3-5-12)8-9-26-17-14(21)7-6-13(20)16(17)18/h2-7H,8-10H2,1H3.
What are the key properties of methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate?
methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate has a molecular weight of 416.83 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate is sourced from PubChem (CID 24875528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).