dodecoxy(phenyl)methanesulfonic acid

C19H32O4S — CID 87286296

IUPACdodecoxy(phenyl)methanesulfonic acid
SMILESCCCCCCCCCCCCOC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C19H32O4S/c1-2-3-4-5-6-7-8-9-10-14-17-23-19(24(20,21)22)18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17H2,1H3,(H,20,21,22)
InChIKeyLOJKKAPLNHJGRC-UHFFFAOYSA-N
MW356.53 g/mol
LogP5.51
Rot. Bonds14

About dodecoxy(phenyl)methanesulfonic acid

dodecoxy(phenyl)methanesulfonic acid (PubChem CID 87286296) has the molecular formula C19H32O4S and a molecular weight of 356.53 g/mol. Its IUPAC name is dodecoxy(phenyl)methanesulfonic acid.

Molecular Properties

Compound Namedodecoxy(phenyl)methanesulfonic acid
PubChem CID87286296
Molecular FormulaC19H32O4S
Molecular Weight356.53 g/mol
Exact Mass356.20
IUPAC Namedodecoxy(phenyl)methanesulfonic acid
SMILESCCCCCCCCCCCCOC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C19H32O4S/c1-2-3-4-5-6-7-8-9-10-14-17-23-19(24(20,21)22)18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17H2,1H3,(H,20,21,22)
InChIKeyLOJKKAPLNHJGRC-UHFFFAOYSA-N
XLogP5.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

octadecoxy(phenyl)methanol
CID 141167921
nonoxy(phenyl)methanol
CID 70405769
didecoxymethylbenzene
CID 150039155
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
1-dodecoxyhexylbenzene
CID 174774790
CID 87974912
CID 87974912
azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
1-pentoxypropylbenzene
CID 57033372
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728

Frequently Asked Questions

What is the IUPAC name of dodecoxy(phenyl)methanesulfonic acid?
The IUPAC name of dodecoxy(phenyl)methanesulfonic acid (CID 87286296) is dodecoxy(phenyl)methanesulfonic acid.
What is the SMILES notation for dodecoxy(phenyl)methanesulfonic acid?
The canonical SMILES for dodecoxy(phenyl)methanesulfonic acid is CCCCCCCCCCCCOC(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of dodecoxy(phenyl)methanesulfonic acid?
The InChIKey is LOJKKAPLNHJGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4S/c1-2-3-4-5-6-7-8-9-10-14-17-23-19(24(20,21)22)18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17H2,1H3,(H,20,21,22).
What are the key properties of dodecoxy(phenyl)methanesulfonic acid?
dodecoxy(phenyl)methanesulfonic acid has a molecular weight of 356.53 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecoxy(phenyl)methanesulfonic acid is sourced from PubChem (CID 87286296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).