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

C18H15ClF2O4S — CID 70315733

IUPACmethyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate
SMILESCOC(=O)CC1(S(=O)c2ccc(Cl)cc2)CCOc2c(F)ccc(F)c21
InChIInChI=1S/C18H15ClF2O4S/c1-24-15(22)10-18(26(23)12-4-2-11(19)3-5-12)8-9-25-17-14(21)7-6-13(20)16(17)18/h2-7H,8-10H2,1H3
InChIKeyCGHZSPWAASLZSA-UHFFFAOYSA-N
MW400.83 g/mol
LogP3.97
Rot. Bonds4

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

methyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate (PubChem CID 70315733) has the molecular formula C18H15ClF2O4S and a molecular weight of 400.83 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate
PubChem CID70315733
Molecular FormulaC18H15ClF2O4S
Molecular Weight400.83 g/mol
Exact Mass400.03
IUPAC Namemethyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate
SMILESCOC(=O)CC1(S(=O)c2ccc(Cl)cc2)CCOc2c(F)ccc(F)c21
InChIInChI=1S/C18H15ClF2O4S/c1-24-15(22)10-18(26(23)12-4-2-11(19)3-5-12)8-9-25-17-14(21)7-6-13(20)16(17)18/h2-7H,8-10H2,1H3
InChIKeyCGHZSPWAASLZSA-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate (CID 70315733) is methyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate is COC(=O)CC1(S(=O)c2ccc(Cl)cc2)CCOc2c(F)ccc(F)c21.
What is the InChIKey of methyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate?
The InChIKey is CGHZSPWAASLZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2O4S/c1-24-15(22)10-18(26(23)12-4-2-11(19)3-5-12)8-9-25-17-14(21)7-6-13(20)16(17)18/h2-7H,8-10H2,1H3.
What are the key properties of methyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate?
methyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate has a molecular weight of 400.83 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate is sourced from PubChem (CID 70315733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).