tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate

C71H84F12O18S4 — CID 157295607

IUPACtris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate
SMILESCCCOc1ccc(SCC(CCO)COc2ccc(C(F)(F)F)cc2)cc1C.CCCOc1ccc(SCC(CCOC)COc2ccc(C(F)(F)F)cc2)cc1C.COCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.COS(=O)(=O)C(F)(F)F.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C23H29F3O3S.C22H27F3O3S.C21H25F3O3S.C2H3F3O3S.3CO2/c1-4-12-28-22-10-9-21(14-17(22)2)30-16-18(11-13-27-3)15-29-20-7-5-19(6-8-20)23(24,25)26;1-3-12-27-21-9-8-20(13-16(21)2)29-15-17(10-11-26)14-28-19-6-4-18(5-7-19)22(23,24)25;1-15-12-19(8-9-20(15)26-3)28-14-16(10-11-25-2)13-27-18-6-4-17(5-7-18)21(22,23)24;1-8-9(6,7)2(3,4)5;3*2-1-3/h5-10,14,18H,4,11-13,15-16H2,1-3H3;4-9,13,17,26H,3,10-12,14-15H2,1-2H3;4-9,12,16H,10-11,13-14H2,1-3H3;1H3;;;
InChIKeyBBHSISQGRDKZLD-UHFFFAOYSA-N
MW1581.68 g/mol
LogP17.18
Rot. Bonds34

About tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate

tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate (PubChem CID 157295607) has the molecular formula C71H84F12O18S4 and a molecular weight of 1581.68 g/mol. Its IUPAC name is tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate.

Molecular Properties

Compound Nametris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate
PubChem CID157295607
Molecular FormulaC71H84F12O18S4
Molecular Weight1581.68 g/mol
Exact Mass1580.43
IUPAC Nametris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate
SMILESCCCOc1ccc(SCC(CCO)COc2ccc(C(F)(F)F)cc2)cc1C.CCCOc1ccc(SCC(CCOC)COc2ccc(C(F)(F)F)cc2)cc1C.COCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.COS(=O)(=O)C(F)(F)F.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C23H29F3O3S.C22H27F3O3S.C21H25F3O3S.C2H3F3O3S.3CO2/c1-4-12-28-22-10-9-21(14-17(22)2)30-16-18(11-13-27-3)15-29-20-7-5-19(6-8-20)23(24,25)26;1-3-12-27-21-9-8-20(13-16(21)2)29-15-17(10-11-26)14-28-19-6-4-18(5-7-19)22(23,24)25;1-15-12-19(8-9-20(15)26-3)28-14-16(10-11-25-2)13-27-18-6-4-17(5-7-18)21(22,23)24;1-8-9(6,7)2(3,4)5;3*2-1-3/h5-10,14,18H,4,11-13,15-16H2,1-3H3;4-9,13,17,26H,3,10-12,14-15H2,1-2H3;4-9,12,16H,10-11,13-14H2,1-3H3;1H3;;;
InChIKeyBBHSISQGRDKZLD-UHFFFAOYSA-N
XLogP17.18
TPSA239.86 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.68
LogP ≤ 517.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate?
The IUPAC name of tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate (CID 157295607) is tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate.
What is the SMILES notation for tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate?
The canonical SMILES for tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate is CCCOc1ccc(SCC(CCO)COc2ccc(C(F)(F)F)cc2)cc1C.CCCOc1ccc(SCC(CCOC)COc2ccc(C(F)(F)F)cc2)cc1C.COCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OC)c(C)c1.COS(=O)(=O)C(F)(F)F.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate?
The InChIKey is BBHSISQGRDKZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3O3S.C22H27F3O3S.C21H25F3O3S.C2H3F3O3S.3CO2/c1-4-12-28-22-10-9-21(14-17(22)2)30-16-18(11-13-27-3)15-29-20-7-5-19(6-8-20)23(24,25)26;1-3-12-27-21-9-8-20(13-16(21)2)29-15-17(10-11-26)14-28-19-6-4-18(5-7-19)22(23,24)25;1-15-12-19(8-9-20(15)26-3)28-14-16(10-11-25-2)13-27-18-6-4-17(5-7-18)21(22,23)24;1-8-9(6,7)2(3,4)5;3*2-1-3/h5-10,14,18H,4,11-13,15-16H2,1-3H3;4-9,13,17,26H,3,10-12,14-15H2,1-2H3;4-9,12,16H,10-11,13-14H2,1-3H3;1H3;;;.
What are the key properties of tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate?
tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate has a molecular weight of 1581.68 g/mol, XLogP of 17.18, 34 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);1-methoxy-4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylbenzene;4-[4-methoxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methyl-1-propoxybenzene;3-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-4-[4-(trifluoromethyl)phenoxy]butan-1-ol;methyl trifluoromethanesulfonate is sourced from PubChem (CID 157295607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).