methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate

C120H204O18S6 — CID 158789110

IUPACmethyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate
SMILESCCC(C)CCCCCCCC(C)c1ccc(S(=O)(=O)OC)cc1.CCCCCC(C)CCCCC(C)c1ccc(S(=O)(=O)OC)cc1.CCCCCCC(C)CCC(CC)c1ccc(S(=O)(=O)OC)cc1.CCCCCCCC(C)CCC(C)c1ccc(S(=O)(=O)OC)cc1.CCCCCCCCC(C)CC(C)c1ccc(S(=O)(=O)OC)cc1.CCCCCCCCCCCC(C)c1ccc(S(=O)(=O)OC)cc1
InChIInChI=1S/6C20H34O3S/c1-5-17(2)11-9-7-6-8-10-12-18(3)19-13-15-20(16-14-19)24(21,22)23-4;1-5-6-7-10-17(2)11-8-9-12-18(3)19-13-15-20(16-14-19)24(21,22)23-4;1-5-6-7-8-9-10-17(2)11-12-18(3)19-13-15-20(16-14-19)24(21,22)23-4;1-5-6-7-8-9-10-11-17(2)16-18(3)19-12-14-20(15-13-19)24(21,22)23-4;1-5-7-8-9-10-17(3)11-12-18(6-2)19-13-15-20(16-14-19)24(21,22)23-4;1-4-5-6-7-8-9-10-11-12-13-18(2)19-14-16-20(17-15-19)24(21,22)23-3/h3*13-18H,5-12H2,1-4H3;12-15,17-18H,5-11,16H2,1-4H3;13-18H,5-12H2,1-4H3;14-18H,4-13H2,1-3H3
InChIKeyISAXWZDESYPXDB-UHFFFAOYSA-N
MW2127.34 g/mol
LogP35.56
Rot. Bonds73

About methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate

methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate (PubChem CID 158789110) has the molecular formula C120H204O18S6 and a molecular weight of 2127.34 g/mol. Its IUPAC name is methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate
PubChem CID158789110
Molecular FormulaC120H204O18S6
Molecular Weight2127.34 g/mol
Exact Mass2125.34
IUPAC Namemethyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate
SMILESCCC(C)CCCCCCCC(C)c1ccc(S(=O)(=O)OC)cc1.CCCCCC(C)CCCCC(C)c1ccc(S(=O)(=O)OC)cc1.CCCCCCC(C)CCC(CC)c1ccc(S(=O)(=O)OC)cc1.CCCCCCCC(C)CCC(C)c1ccc(S(=O)(=O)OC)cc1.CCCCCCCCC(C)CC(C)c1ccc(S(=O)(=O)OC)cc1.CCCCCCCCCCCC(C)c1ccc(S(=O)(=O)OC)cc1
InChIInChI=1S/6C20H34O3S/c1-5-17(2)11-9-7-6-8-10-12-18(3)19-13-15-20(16-14-19)24(21,22)23-4;1-5-6-7-10-17(2)11-8-9-12-18(3)19-13-15-20(16-14-19)24(21,22)23-4;1-5-6-7-8-9-10-17(2)11-12-18(3)19-13-15-20(16-14-19)24(21,22)23-4;1-5-6-7-8-9-10-11-17(2)16-18(3)19-12-14-20(15-13-19)24(21,22)23-4;1-5-7-8-9-10-17(3)11-12-18(6-2)19-13-15-20(16-14-19)24(21,22)23-4;1-4-5-6-7-8-9-10-11-12-13-18(2)19-14-16-20(17-15-19)24(21,22)23-3/h3*13-18H,5-12H2,1-4H3;12-15,17-18H,5-11,16H2,1-4H3;13-18H,5-12H2,1-4H3;14-18H,4-13H2,1-3H3
InChIKeyISAXWZDESYPXDB-UHFFFAOYSA-N
XLogP35.56
TPSA260.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds73
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002127.34
LogP ≤ 535.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate with MolForge

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Related Compounds

methyl 4-(5-methyldodecan-2-yl)benzenesulfonate
CID 23551142
methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate
CID 59032607
methyl 4-tridecan-7-ylbenzenesulfonate
CID 14299440
4-(5-methyldodecan-3-yl)benzenesulfonic acid
CID 18342260
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
4-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
1-methyl-4-(5-methylundecan-2-yl)benzene
CID 90908464
sodium 4-tetradecan-3-ylbenzenesulfonate
CID 138394823
sodium 4-nonadecan-3-ylbenzenesulfonate
CID 164851691

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate?
The IUPAC name of methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate (CID 158789110) is methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate.
What is the SMILES notation for methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate?
The canonical SMILES for methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate is CCC(C)CCCCCCCC(C)c1ccc(S(=O)(=O)OC)cc1.CCCCCC(C)CCCCC(C)c1ccc(S(=O)(=O)OC)cc1.CCCCCCC(C)CCC(CC)c1ccc(S(=O)(=O)OC)cc1.CCCCCCCC(C)CCC(C)c1ccc(S(=O)(=O)OC)cc1.CCCCCCCCC(C)CC(C)c1ccc(S(=O)(=O)OC)cc1.CCCCCCCCCCCC(C)c1ccc(S(=O)(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate?
The InChIKey is ISAXWZDESYPXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/6C20H34O3S/c1-5-17(2)11-9-7-6-8-10-12-18(3)19-13-15-20(16-14-19)24(21,22)23-4;1-5-6-7-10-17(2)11-8-9-12-18(3)19-13-15-20(16-14-19)24(21,22)23-4;1-5-6-7-8-9-10-17(2)11-12-18(3)19-13-15-20(16-14-19)24(21,22)23-4;1-5-6-7-8-9-10-11-17(2)16-18(3)19-12-14-20(15-13-19)24(21,22)23-4;1-5-7-8-9-10-17(3)11-12-18(6-2)19-13-15-20(16-14-19)24(21,22)23-4;1-4-5-6-7-8-9-10-11-12-13-18(2)19-14-16-20(17-15-19)24(21,22)23-3/h3*13-18H,5-12H2,1-4H3;12-15,17-18H,5-11,16H2,1-4H3;13-18H,5-12H2,1-4H3;14-18H,4-13H2,1-3H3.
What are the key properties of methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate?
methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate has a molecular weight of 2127.34 g/mol, XLogP of 35.56, 73 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate is sourced from PubChem (CID 158789110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).