7,7,7-triphenylheptane-1-sulfonic acid

C25H28O3S — CID 151892419

IUPAC7,7,7-triphenylheptane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28O3S/c26-29(27,28)21-13-2-1-12-20-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-11,14-19H,1-2,12-13,20-21H2,(H,26,27,28)
InChIKeySQZWIRCMNYRWFN-UHFFFAOYSA-N
MW408.56 g/mol
LogP5.86
Rot. Bonds10

About 7,7,7-triphenylheptane-1-sulfonic acid

7,7,7-triphenylheptane-1-sulfonic acid (PubChem CID 151892419) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is 7,7,7-triphenylheptane-1-sulfonic acid.

Molecular Properties

Compound Name7,7,7-triphenylheptane-1-sulfonic acid
PubChem CID151892419
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Name7,7,7-triphenylheptane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28O3S/c26-29(27,28)21-13-2-1-12-20-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-11,14-19H,1-2,12-13,20-21H2,(H,26,27,28)
InChIKeySQZWIRCMNYRWFN-UHFFFAOYSA-N
XLogP5.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.86
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

10,10-dichloro-10-phenyldecane-1-sulfonic acid
CID 139928381
13,13,13-triphenyltridecan-1-ol
CID 150406449
10,10,10-triphenyldecylphosphanium bromide
CID 69307814
13,13,13-triphenyltridecylphosphanium bromide
CID 71354528
10,10,10-triphenyldecylhydrazine
CID 150931504
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
10-phenyldecane-1-sulfonic acid
CID 58984189
phosphane;6,6,6-triphenylhexanoic acid
CID 175595654
14,14,14-triphenyltetradecylazanium bromide
CID 69305418
10-phenoxydecane-1-sulfonic acid
CID 58984193
9-phenylheptadecane-9-sulfonic acid
CID 154162369
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393

Frequently Asked Questions

What is the IUPAC name of 7,7,7-triphenylheptane-1-sulfonic acid?
The IUPAC name of 7,7,7-triphenylheptane-1-sulfonic acid (CID 151892419) is 7,7,7-triphenylheptane-1-sulfonic acid.
What is the SMILES notation for 7,7,7-triphenylheptane-1-sulfonic acid?
The canonical SMILES for 7,7,7-triphenylheptane-1-sulfonic acid is O=S(=O)(O)CCCCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7,7,7-triphenylheptane-1-sulfonic acid?
The InChIKey is SQZWIRCMNYRWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3S/c26-29(27,28)21-13-2-1-12-20-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-11,14-19H,1-2,12-13,20-21H2,(H,26,27,28).
What are the key properties of 7,7,7-triphenylheptane-1-sulfonic acid?
7,7,7-triphenylheptane-1-sulfonic acid has a molecular weight of 408.56 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-triphenylheptane-1-sulfonic acid is sourced from PubChem (CID 151892419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).