dodecoxysulfonyl(diphenyl)methanesulfonic acid

C25H36O6S2 — CID 141320062

IUPACdodecoxysulfonyl(diphenyl)methanesulfonic acid
SMILESCCCCCCCCCCCCOS(=O)(=O)C(c1ccccc1)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C25H36O6S2/c1-2-3-4-5-6-7-8-9-10-17-22-31-33(29,30)25(32(26,27)28,23-18-13-11-14-19-23)24-20-15-12-16-21-24/h11-16,18-21H,2-10,17,22H2,1H3,(H,26,27,28)
InChIKeyDKSYFMJWFDAFHT-UHFFFAOYSA-N
MW496.69 g/mol
LogP6.04
Rot. Bonds16

About dodecoxysulfonyl(diphenyl)methanesulfonic acid

dodecoxysulfonyl(diphenyl)methanesulfonic acid (PubChem CID 141320062) has the molecular formula C25H36O6S2 and a molecular weight of 496.69 g/mol. Its IUPAC name is dodecoxysulfonyl(diphenyl)methanesulfonic acid.

Molecular Properties

Compound Namedodecoxysulfonyl(diphenyl)methanesulfonic acid
PubChem CID141320062
Molecular FormulaC25H36O6S2
Molecular Weight496.69 g/mol
Exact Mass496.20
IUPAC Namedodecoxysulfonyl(diphenyl)methanesulfonic acid
SMILESCCCCCCCCCCCCOS(=O)(=O)C(c1ccccc1)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C25H36O6S2/c1-2-3-4-5-6-7-8-9-10-17-22-31-33(29,30)25(32(26,27)28,23-18-13-11-14-19-23)24-20-15-12-16-21-24/h11-16,18-21H,2-10,17,22H2,1H3,(H,26,27,28)
InChIKeyDKSYFMJWFDAFHT-UHFFFAOYSA-N
XLogP6.04
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dodecoxysulfonyl(diphenyl)methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1'-biphenyl;dodecyl hydrogen sulfate
CID 158991543
9-phenylheptadecane-9-sulfonic acid
CID 154162369
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339

Frequently Asked Questions

What is the IUPAC name of dodecoxysulfonyl(diphenyl)methanesulfonic acid?
The IUPAC name of dodecoxysulfonyl(diphenyl)methanesulfonic acid (CID 141320062) is dodecoxysulfonyl(diphenyl)methanesulfonic acid.
What is the SMILES notation for dodecoxysulfonyl(diphenyl)methanesulfonic acid?
The canonical SMILES for dodecoxysulfonyl(diphenyl)methanesulfonic acid is CCCCCCCCCCCCOS(=O)(=O)C(c1ccccc1)(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of dodecoxysulfonyl(diphenyl)methanesulfonic acid?
The InChIKey is DKSYFMJWFDAFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O6S2/c1-2-3-4-5-6-7-8-9-10-17-22-31-33(29,30)25(32(26,27)28,23-18-13-11-14-19-23)24-20-15-12-16-21-24/h11-16,18-21H,2-10,17,22H2,1H3,(H,26,27,28).
What are the key properties of dodecoxysulfonyl(diphenyl)methanesulfonic acid?
dodecoxysulfonyl(diphenyl)methanesulfonic acid has a molecular weight of 496.69 g/mol, XLogP of 6.04, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecoxysulfonyl(diphenyl)methanesulfonic acid is sourced from PubChem (CID 141320062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).