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

C81H124O7S2 — CID 123857324

IUPAC2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(Cc3ccc(C)c(S(=O)(=O)OCC(C)(C)C)c3)cc21.CCCCCCCCCCOc1cc(C)ccc1Cc1ccc(C)c(S(=O)(=O)OCC(C)(C)C)c1
InChIInChI=1S/C51H78O3S.C30H46O4S/c1-8-10-12-14-16-18-20-22-24-26-34-51(35-27-25-23-21-19-17-15-13-11-9-2)47-36-41(3)28-32-45(47)46-33-31-43(38-48(46)51)37-44-30-29-42(4)49(39-44)55(52,53)54-40-50(5,6)7;1-7-8-9-10-11-12-13-14-19-33-28-20-24(2)15-18-27(28)21-26-17-16-25(3)29(22-26)35(31,32)34-23-30(4,5)6/h28-33,36,38-39H,8-27,34-35,37,40H2,1-7H3;15-18,20,22H,7-14,19,21,23H2,1-6H3
InChIKeyMSGJRSNLIWQQCF-UHFFFAOYSA-N
MW1274.01 g/mol
LogP23.70
Rot. Bonds42

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

2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate (PubChem CID 123857324) has the molecular formula C81H124O7S2 and a molecular weight of 1274.01 g/mol. Its IUPAC name is 2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate
PubChem CID123857324
Molecular FormulaC81H124O7S2
Molecular Weight1274.01 g/mol
Exact Mass1272.88
IUPAC Name2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(Cc3ccc(C)c(S(=O)(=O)OCC(C)(C)C)c3)cc21.CCCCCCCCCCOc1cc(C)ccc1Cc1ccc(C)c(S(=O)(=O)OCC(C)(C)C)c1
InChIInChI=1S/C51H78O3S.C30H46O4S/c1-8-10-12-14-16-18-20-22-24-26-34-51(35-27-25-23-21-19-17-15-13-11-9-2)47-36-41(3)28-32-45(47)46-33-31-43(38-48(46)51)37-44-30-29-42(4)49(39-44)55(52,53)54-40-50(5,6)7;1-7-8-9-10-11-12-13-14-19-33-28-20-24(2)15-18-27(28)21-26-17-16-25(3)29(22-26)35(31,32)34-23-30(4,5)6/h28-33,36,38-39H,8-27,34-35,37,40H2,1-7H3;15-18,20,22H,7-14,19,21,23H2,1-6H3
InChIKeyMSGJRSNLIWQQCF-UHFFFAOYSA-N
XLogP23.70
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001274.01
LogP ≤ 523.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[5-[4-(3,4-Dimethylphenyl)phenyl]-3-(3,4-disulfophenyl)-2-[4-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]-3-(trifluoromethyl)phenyl]phenyl]-4,6-diphenylphenyl]benzene-1,2-disulfonic acid
CID 117842242
2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene;1-(2,4-dimethylphenyl)-2,4-dimethylbenzene;2-(4,5-dimethyl-2-sulfophenyl)-4,5-dimethylbenzenesulfonic acid;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;[2-(2-methoxy-4-methylphenyl)-5-methylphenyl]methanol;2,3,6,7-tetramethyl-9H-fluorene
CID 157233954
2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene
CID 159657807
1,3-Bis(4-methylphenyl)adamantane;2,2-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;3,3-bis(4-methylphenyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;1-(2,4-dimethylphenyl)adamantane;1-(2,5-dimethylphenyl)adamantane;1-methyl-3-(3-methylphenoxy)benzene;1-methyl-4-[1-(4-methylphenyl)-1-phenylethyl]benzene;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)-1-phenylethyl]benzene;1,2,3-trimethyl-5-(3,4,5-trimethylphenyl)sulfonylbenzene
CID 161900855
9,9-Bis(3,4-ditert-butylphenyl)fluorene;1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene;1,2-ditert-butyl-4-(3,4-ditert-butylphenoxy)benzene;1,2-ditert-butyl-4-[4-[2-[4-(3,4-ditert-butylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1,2-ditert-butyl-4-[2-(3,4-ditert-butylphenyl)propan-2-yl]benzene;1,2-ditert-butyl-4-(3,4-ditert-butylphenyl)sulfonylbenzene;1,2-ditert-butyl-4-[2-(3,4-ditert-butylphenyl)-1,1,1-trifluoropropan-2-yl]benzene
CID 164956622
9,9-Bis(3,4-ditert-butylphenyl)fluorene;1-tert-butyl-2-(3-tert-butylphenoxy)benzene;1-tert-butyl-3-(4-tert-butylphenoxy)benzene;1-tert-butyl-3-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-tert-butyl-3-(4-tert-butylphenyl)sulfonylbenzene;1-tert-butyl-3-[2-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-yl]benzene;1,2-ditert-butyl-4-[4-[2-[4-(3,4-ditert-butylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1,2-ditert-butyl-3-(3,4-ditert-butylphenyl)benzene;decakis(2-methylpropane)
CID 164965394
Disodium;4-[4-[2-phenyl-9-[4-(4-sulfonatobutoxy)phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonate
CID 101410438
[(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate
CID 134836065
[(Z)-6-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]hex-4-enyl] 4-methylbenzenesulfonate
CID 178250641
7,7-dimethyl-7H-dibenzo[c,h]xanthene-5,9-disulfonyl dichloride
CID 91745795
Bis(4-t-butylphenyl)iodonium 9,10-diethoxyanthracene-2-sulfonate
CID 18780401
Bis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate
CID 18780408

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate?
The IUPAC name of 2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate (CID 123857324) is 2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate?
The canonical SMILES for 2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(Cc3ccc(C)c(S(=O)(=O)OCC(C)(C)C)c3)cc21.CCCCCCCCCCOc1cc(C)ccc1Cc1ccc(C)c(S(=O)(=O)OCC(C)(C)C)c1.
What is the InChIKey of 2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate?
The InChIKey is MSGJRSNLIWQQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78O3S.C30H46O4S/c1-8-10-12-14-16-18-20-22-24-26-34-51(35-27-25-23-21-19-17-15-13-11-9-2)47-36-41(3)28-32-45(47)46-33-31-43(38-48(46)51)37-44-30-29-42(4)49(39-44)55(52,53)54-40-50(5,6)7;1-7-8-9-10-11-12-13-14-19-33-28-20-24(2)15-18-27(28)21-26-17-16-25(3)29(22-26)35(31,32)34-23-30(4,5)6/h28-33,36,38-39H,8-27,34-35,37,40H2,1-7H3;15-18,20,22H,7-14,19,21,23H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate?
2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate has a molecular weight of 1274.01 g/mol, XLogP of 23.70, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 5-[(2-decoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 5-[(9,9-didodecyl-7-methylfluoren-2-yl)methyl]-2-methylbenzenesulfonate is sourced from PubChem (CID 123857324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).