7-methyloctyl 2-(7-methyloctyl)benzenesulfonate

C24H42O3S — CID 174325907

IUPAC7-methyloctyl 2-(7-methyloctyl)benzenesulfonate
SMILESCC(C)CCCCCCOS(=O)(=O)c1ccccc1CCCCCCC(C)C
InChIInChI=1S/C24H42O3S/c1-21(2)15-9-5-6-11-17-23-18-12-13-19-24(23)28(25,26)27-20-14-8-7-10-16-22(3)4/h12-13,18-19,21-22H,5-11,14-17,20H2,1-4H3
InChIKeyNJUOIAMKUDPXSW-UHFFFAOYSA-N
MW410.66 g/mol
LogP7.15
Rot. Bonds16

About 7-methyloctyl 2-(7-methyloctyl)benzenesulfonate

7-methyloctyl 2-(7-methyloctyl)benzenesulfonate (PubChem CID 174325907) has the molecular formula C24H42O3S and a molecular weight of 410.66 g/mol. Its IUPAC name is 7-methyloctyl 2-(7-methyloctyl)benzenesulfonate.

Molecular Properties

Compound Name7-methyloctyl 2-(7-methyloctyl)benzenesulfonate
PubChem CID174325907
Molecular FormulaC24H42O3S
Molecular Weight410.66 g/mol
Exact Mass410.29
IUPAC Name7-methyloctyl 2-(7-methyloctyl)benzenesulfonate
SMILESCC(C)CCCCCCOS(=O)(=O)c1ccccc1CCCCCCC(C)C
InChIInChI=1S/C24H42O3S/c1-21(2)15-9-5-6-11-17-23-18-12-13-19-24(23)28(25,26)27-20-14-8-7-10-16-22(3)4/h12-13,18-19,21-22H,5-11,14-17,20H2,1-4H3
InChIKeyNJUOIAMKUDPXSW-UHFFFAOYSA-N
XLogP7.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.66
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(10-methylundecyl)benzenesulfonic acid
CID 14767697
2-(5-methylhexyl)benzenesulfonic acid
CID 6455580
azane;6-methylheptyl benzenesulfonate
CID 166707110
azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate
CID 172838159
CID 172837801
CID 172837801
2-(6-methylheptyl)benzoic acid
CID 23133407
2-(5-methylhexyl)benzoic acid
CID 122392323
1-tert-butyl-2-[2-(6-methylheptyl)phenyl]benzene
CID 54002982
6-methylheptyl 6-methylheptane-1-sulfonate
CID 87243224
2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate
CID 159649106
6-methylheptyl methanesulfonate
CID 59379076
tridecyl 2-methylbenzenesulfonate
CID 173454644

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl 2-(7-methyloctyl)benzenesulfonate?
The IUPAC name of 7-methyloctyl 2-(7-methyloctyl)benzenesulfonate (CID 174325907) is 7-methyloctyl 2-(7-methyloctyl)benzenesulfonate.
What is the SMILES notation for 7-methyloctyl 2-(7-methyloctyl)benzenesulfonate?
The canonical SMILES for 7-methyloctyl 2-(7-methyloctyl)benzenesulfonate is CC(C)CCCCCCOS(=O)(=O)c1ccccc1CCCCCCC(C)C.
What is the InChIKey of 7-methyloctyl 2-(7-methyloctyl)benzenesulfonate?
The InChIKey is NJUOIAMKUDPXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3S/c1-21(2)15-9-5-6-11-17-23-18-12-13-19-24(23)28(25,26)27-20-14-8-7-10-16-22(3)4/h12-13,18-19,21-22H,5-11,14-17,20H2,1-4H3.
What are the key properties of 7-methyloctyl 2-(7-methyloctyl)benzenesulfonate?
7-methyloctyl 2-(7-methyloctyl)benzenesulfonate has a molecular weight of 410.66 g/mol, XLogP of 7.15, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 2-(7-methyloctyl)benzenesulfonate is sourced from PubChem (CID 174325907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).