methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate

C28H25ClF2O7S — CID 58950543

IUPACmethyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate
SMILESCOC(=O)C(C(=O)CCOCc1ccccc1)C1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H25ClF2O7S/c1-36-28(33)24(23(32)13-14-37-15-17-5-3-2-4-6-17)20-16-38-26-22(31)12-11-21(30)25(26)27(20)39(34,35)19-9-7-18(29)8-10-19/h2-12,20,24,27H,13-16H2,1H3
InChIKeyCIFOGJYRDBKVHF-UHFFFAOYSA-N
MW579.02 g/mol
LogP5.11
Rot. Bonds10

About methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate

methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate (PubChem CID 58950543) has the molecular formula C28H25ClF2O7S and a molecular weight of 579.02 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate
PubChem CID58950543
Molecular FormulaC28H25ClF2O7S
Molecular Weight579.02 g/mol
Exact Mass578.10
IUPAC Namemethyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate
SMILESCOC(=O)C(C(=O)CCOCc1ccccc1)C1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H25ClF2O7S/c1-36-28(33)24(23(32)13-14-37-15-17-5-3-2-4-6-17)20-16-38-26-22(31)12-11-21(30)25(26)27(20)39(34,35)19-9-7-18(29)8-10-19/h2-12,20,24,27H,13-16H2,1H3
InChIKeyCIFOGJYRDBKVHF-UHFFFAOYSA-N
XLogP5.11
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.02
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate?
The IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate (CID 58950543) is methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate?
The canonical SMILES for methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate is COC(=O)C(C(=O)CCOCc1ccccc1)C1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate?
The InChIKey is CIFOGJYRDBKVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2O7S/c1-36-28(33)24(23(32)13-14-37-15-17-5-3-2-4-6-17)20-16-38-26-22(31)12-11-21(30)25(26)27(20)39(34,35)19-9-7-18(29)8-10-19/h2-12,20,24,27H,13-16H2,1H3.
What are the key properties of methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate?
methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate has a molecular weight of 579.02 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate is sourced from PubChem (CID 58950543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).