2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate

C103H152O13S4 — CID 123849683

IUPAC2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(Cc3ccc(-c4ccc(C)cc4S(=O)(=O)OCC(C)(C)C)c(S(=O)(=O)OCC(C)(C)C)c3)cc21.CCCCCCCCCCOc1cc(C)ccc1Cc1ccc(-c2ccc(C)cc2S(=O)(=O)OCC(C)(C)C)c(S(=O)(=O)OCC(C)(C)C)c1
InChIInChI=1S/C62H92O6S2.C41H60O7S2/c1-11-13-15-17-19-21-23-25-27-29-39-62(40-30-28-26-24-22-20-18-16-14-12-2)56-41-48(3)31-35-52(56)53-37-33-50(44-57(53)62)43-51-34-38-55(59(45-51)70(65,66)68-47-61(8,9)10)54-36-32-49(4)42-58(54)69(63,64)67-46-60(5,6)7;1-10-11-12-13-14-15-16-17-24-46-37-25-31(2)18-21-34(37)27-33-20-23-36(39(28-33)50(44,45)48-30-41(7,8)9)35-22-19-32(3)26-38(35)49(42,43)47-29-40(4,5)6/h31-38,41-42,44-45H,11-30,39-40,43,46-47H2,1-10H3;18-23,25-26,28H,10-17,24,27,29-30H2,1-9H3
InChIKeySTYCUYNQJUWGKX-UHFFFAOYSA-N
MW1726.60 g/mol
LogP28.54
Rot. Bonds50

About 2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate

2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate (PubChem CID 123849683) has the molecular formula C103H152O13S4 and a molecular weight of 1726.60 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate
PubChem CID123849683
Molecular FormulaC103H152O13S4
Molecular Weight1726.60 g/mol
Exact Mass1725.01
IUPAC Name2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(Cc3ccc(-c4ccc(C)cc4S(=O)(=O)OCC(C)(C)C)c(S(=O)(=O)OCC(C)(C)C)c3)cc21.CCCCCCCCCCOc1cc(C)ccc1Cc1ccc(-c2ccc(C)cc2S(=O)(=O)OCC(C)(C)C)c(S(=O)(=O)OCC(C)(C)C)c1
InChIInChI=1S/C62H92O6S2.C41H60O7S2/c1-11-13-15-17-19-21-23-25-27-29-39-62(40-30-28-26-24-22-20-18-16-14-12-2)56-41-48(3)31-35-52(56)53-37-33-50(44-57(53)62)43-51-34-38-55(59(45-51)70(65,66)68-47-61(8,9)10)54-36-32-49(4)42-58(54)69(63,64)67-46-60(5,6)7;1-10-11-12-13-14-15-16-17-24-46-37-25-31(2)18-21-34(37)27-33-20-23-36(39(28-33)50(44,45)48-30-41(7,8)9)35-22-19-32(3)26-38(35)49(42,43)47-29-40(4,5)6/h31-38,41-42,44-45H,11-30,39-40,43,46-47H2,1-10H3;18-23,25-26,28H,10-17,24,27,29-30H2,1-9H3
InChIKeySTYCUYNQJUWGKX-UHFFFAOYSA-N
XLogP28.54
TPSA182.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds50
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001726.60
LogP ≤ 528.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate with MolForge

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Related Compounds

2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene
CID 123681817
2-methyl-7-(2-methylbutan-2-yl)-9,9-dioctylfluorene
CID 148971086
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene
CID 90971481
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
CID 173488082
CID 173488082
2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid
CID 170886641
6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione;2-[3-[9-hexyl-2-methyl-7-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]fluoren-9-yl]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 158404390
tributyl-(7-methyl-9,9-dioctylfluoren-2-yl)stannane
CID 158683961
2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate?
The IUPAC name of 2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate (CID 123849683) is 2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate?
The canonical SMILES for 2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(Cc3ccc(-c4ccc(C)cc4S(=O)(=O)OCC(C)(C)C)c(S(=O)(=O)OCC(C)(C)C)c3)cc21.CCCCCCCCCCOc1cc(C)ccc1Cc1ccc(-c2ccc(C)cc2S(=O)(=O)OCC(C)(C)C)c(S(=O)(=O)OCC(C)(C)C)c1.
What is the InChIKey of 2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate?
The InChIKey is STYCUYNQJUWGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H92O6S2.C41H60O7S2/c1-11-13-15-17-19-21-23-25-27-29-39-62(40-30-28-26-24-22-20-18-16-14-12-2)56-41-48(3)31-35-52(56)53-37-33-50(44-57(53)62)43-51-34-38-55(59(45-51)70(65,66)68-47-61(8,9)10)54-36-32-49(4)42-58(54)69(63,64)67-46-60(5,6)7;1-10-11-12-13-14-15-16-17-24-46-37-25-31(2)18-21-34(37)27-33-20-23-36(39(28-33)50(44,45)48-30-41(7,8)9)35-22-19-32(3)26-38(35)49(42,43)47-29-40(4,5)6/h31-38,41-42,44-45H,11-30,39-40,43,46-47H2,1-10H3;18-23,25-26,28H,10-17,24,27,29-30H2,1-9H3.
What are the key properties of 2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate?
2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate has a molecular weight of 1726.60 g/mol, XLogP of 28.54, 50 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[4-[(2-decoxy-4-methylphenyl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[4-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-(2,2-dimethylpropoxysulfonyl)phenyl]-5-methylbenzenesulfonate is sourced from PubChem (CID 123849683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).