7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene

C36H43F5O7S2 — CID 22123606

IUPAC7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene
SMILESCOCOc1ccc(C2(C)CSc3cc(OCOC)ccc3C2c2ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H43F5O7S2/c1-34(27-10-14-29(15-11-27)47-24-44-2)23-49-32-22-30(48-25-45-3)16-17-31(32)33(34)26-8-12-28(13-9-26)46-19-5-4-6-20-50(42,43)21-7-18-35(37,38)36(39,40)41/h8-17,22,33H,4-7,18-21,23-25H2,1-3H3
InChIKeyCRYADXRSWMKPAL-UHFFFAOYSA-N
MW746.86 g/mol
LogP8.79
Rot. Bonds19

About 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene

7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene (PubChem CID 22123606) has the molecular formula C36H43F5O7S2 and a molecular weight of 746.86 g/mol. Its IUPAC name is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene.

Molecular Properties

Compound Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene
PubChem CID22123606
Molecular FormulaC36H43F5O7S2
Molecular Weight746.86 g/mol
Exact Mass746.24
IUPAC Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene
SMILESCOCOc1ccc(C2(C)CSc3cc(OCOC)ccc3C2c2ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H43F5O7S2/c1-34(27-10-14-29(15-11-27)47-24-44-2)23-49-32-22-30(48-25-45-3)16-17-31(32)33(34)26-8-12-28(13-9-26)46-19-5-4-6-20-50(42,43)21-7-18-35(37,38)36(39,40)41/h8-17,22,33H,4-7,18-21,23-25H2,1-3H3
InChIKeyCRYADXRSWMKPAL-UHFFFAOYSA-N
XLogP8.79
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene?
The IUPAC name of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene (CID 22123606) is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene.
What is the SMILES notation for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene?
The canonical SMILES for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene is COCOc1ccc(C2(C)CSc3cc(OCOC)ccc3C2c2ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene?
The InChIKey is CRYADXRSWMKPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F5O7S2/c1-34(27-10-14-29(15-11-27)47-24-44-2)23-49-32-22-30(48-25-45-3)16-17-31(32)33(34)26-8-12-28(13-9-26)46-19-5-4-6-20-50(42,43)21-7-18-35(37,38)36(39,40)41/h8-17,22,33H,4-7,18-21,23-25H2,1-3H3.
What are the key properties of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene?
7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene has a molecular weight of 746.86 g/mol, XLogP of 8.79, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromene is sourced from PubChem (CID 22123606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).