5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene

C39H30F34O2S2 — CID 58027780

IUPAC5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene
SMILESCc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)c1OCOc1c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C
InChIInChI=1S/C39H30F34O2S2/c1-16-9-20(13-76-7-5-24(40,41)26(44,45)28(48,49)30(52,53)32(56,57)34(60,61)36(64,65)38(68,69)70)10-17(2)22(16)74-15-75-23-18(3)11-21(12-19(23)4)14-77-8-6-25(42,43)27(46,47)29(50,51)31(54,55)33(58,59)35(62,63)37(66,67)39(71,72)73/h9-12H,5-8,13-15H2,1-4H3
InChIKeyJYLIWRJMMDFRSQ-UHFFFAOYSA-N
MW1240.73 g/mol
LogP17.60
Rot. Bonds26

About 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene

5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene (PubChem CID 58027780) has the molecular formula C39H30F34O2S2 and a molecular weight of 1240.73 g/mol. Its IUPAC name is 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene
PubChem CID58027780
Molecular FormulaC39H30F34O2S2
Molecular Weight1240.73 g/mol
Exact Mass1240.11
IUPAC Name5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene
SMILESCc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)c1OCOc1c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C
InChIInChI=1S/C39H30F34O2S2/c1-16-9-20(13-76-7-5-24(40,41)26(44,45)28(48,49)30(52,53)32(56,57)34(60,61)36(64,65)38(68,69)70)10-17(2)22(16)74-15-75-23-18(3)11-21(12-19(23)4)14-77-8-6-25(42,43)27(46,47)29(50,51)31(54,55)33(58,59)35(62,63)37(66,67)39(71,72)73/h9-12H,5-8,13-15H2,1-4H3
InChIKeyJYLIWRJMMDFRSQ-UHFFFAOYSA-N
XLogP17.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.73
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine
CID 58330184
1-Fluoro-4-[2-(4-methoxyphenyl)-1-(trifluoromethylsulfanyl)ethyl]benzene
CID 138979555
7,17-Ditert-butyl-19,20-dimethoxy-3-thiatricyclo[13.3.1.15,9]icosa-1(18),5,7,9(20),15(19),16-hexaene
CID 380672
Syn-15-tert-butyl-18-methoxy-2,11-dithia-5,6,7,9-tetrafluoro(3.3)metacyclophane
CID 14338982
Syn-15-tert-butyl-18-methoxy-5,6,7,9-tetrafluoro-2,11-dithia(3.3)metacyclophane 2,2,11,11-tetraoxide
CID 14338987
1-(2-Benzylsulfanylethyl)-2-(difluoromethoxy)benzene
CID 21694347
1-[2-(Ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol
CID 22170880
1-(Ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene
CID 22170893
1-[2-(Ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol
CID 22170955
[2-(Methoxymethoxy)-3,5-dimethylphenyl]-[4-methyl-2-(trifluoromethyl)phenyl]phosphane
CID 57532679
[2-(Methoxymethoxy)-3,5-dimethylphenyl]-[2-(trifluoromethyl)phenyl]phosphane
CID 57532748
4-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)propyl]-1-[[4-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]-2-methoxyphenoxy]methoxy]-2-methoxybenzene
CID 57894682

Frequently Asked Questions

What is the IUPAC name of 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene?
The IUPAC name of 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene (CID 58027780) is 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene.
What is the SMILES notation for 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene?
The canonical SMILES for 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene is Cc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)c1OCOc1c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C.
What is the InChIKey of 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene?
The InChIKey is JYLIWRJMMDFRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F34O2S2/c1-16-9-20(13-76-7-5-24(40,41)26(44,45)28(48,49)30(52,53)32(56,57)34(60,61)36(64,65)38(68,69)70)10-17(2)22(16)74-15-75-23-18(3)11-21(12-19(23)4)14-77-8-6-25(42,43)27(46,47)29(50,51)31(54,55)33(58,59)35(62,63)37(66,67)39(71,72)73/h9-12H,5-8,13-15H2,1-4H3.
What are the key properties of 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene?
5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene has a molecular weight of 1240.73 g/mol, XLogP of 17.60, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenoxy]methoxy]-1,3-dimethylbenzene is sourced from PubChem (CID 58027780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).