1-(2-methylphenyl)heptadecane-1-sulfonic acid

C24H42O3S — CID 23043373

IUPAC1-(2-methylphenyl)heptadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(c1ccccc1C)S(=O)(=O)O
InChIInChI=1S/C24H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(28(25,26)27)23-20-18-17-19-22(23)2/h17-20,24H,3-16,21H2,1-2H3,(H,25,26,27)
InChIKeyFQNJSYWVYFNLQK-UHFFFAOYSA-N
MW410.66 g/mol
LogP7.80
Rot. Bonds17

About 1-(2-methylphenyl)heptadecane-1-sulfonic acid

1-(2-methylphenyl)heptadecane-1-sulfonic acid (PubChem CID 23043373) has the molecular formula C24H42O3S and a molecular weight of 410.66 g/mol. Its IUPAC name is 1-(2-methylphenyl)heptadecane-1-sulfonic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)heptadecane-1-sulfonic acid
PubChem CID23043373
Molecular FormulaC24H42O3S
Molecular Weight410.66 g/mol
Exact Mass410.29
IUPAC Name1-(2-methylphenyl)heptadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(c1ccccc1C)S(=O)(=O)O
InChIInChI=1S/C24H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(28(25,26)27)23-20-18-17-19-22(23)2/h17-20,24H,3-16,21H2,1-2H3,(H,25,26,27)
InChIKeyFQNJSYWVYFNLQK-UHFFFAOYSA-N
XLogP7.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.66
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid
CID 88665779
CID 87974912
CID 87974912
azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
1-(1-bromononyl)-2-methylbenzene
CID 174984937
1-decan-3-yl-2-methylbenzene
CID 152506171
1-(2-methylphenyl)nonan-1-amine
CID 63412316
1-(1-hydroperoxyundecyl)-2-methylbenzene
CID 87550617
N-[1-(2-methylphenyl)ethyl]octan-2-amine
CID 43129972
N-[1-(2-methylphenyl)ethyl]nonan-2-amine
CID 43129973

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)heptadecane-1-sulfonic acid?
The IUPAC name of 1-(2-methylphenyl)heptadecane-1-sulfonic acid (CID 23043373) is 1-(2-methylphenyl)heptadecane-1-sulfonic acid.
What is the SMILES notation for 1-(2-methylphenyl)heptadecane-1-sulfonic acid?
The canonical SMILES for 1-(2-methylphenyl)heptadecane-1-sulfonic acid is CCCCCCCCCCCCCCCCC(c1ccccc1C)S(=O)(=O)O.
What is the InChIKey of 1-(2-methylphenyl)heptadecane-1-sulfonic acid?
The InChIKey is FQNJSYWVYFNLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(28(25,26)27)23-20-18-17-19-22(23)2/h17-20,24H,3-16,21H2,1-2H3,(H,25,26,27).
What are the key properties of 1-(2-methylphenyl)heptadecane-1-sulfonic acid?
1-(2-methylphenyl)heptadecane-1-sulfonic acid has a molecular weight of 410.66 g/mol, XLogP of 7.80, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)heptadecane-1-sulfonic acid is sourced from PubChem (CID 23043373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).