azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid

C28H53NO3S — CID 174762883

IUPACazane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C)C(C)(C)Cc1ccc(S(=O)(=O)O)cc1.N
InChIInChI=1S/C28H50O3S.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(2)28(3,4)24-26-20-22-27(23-21-26)32(29,30)31;/h20-23,25H,5-19,24H2,1-4H3,(H,29,30,31);1H3
InChIKeyFIMMWZRTXXCTDY-UHFFFAOYSA-N
MW483.80 g/mol
LogP9.17
Rot. Bonds19

About azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid

azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid (PubChem CID 174762883) has the molecular formula C28H53NO3S and a molecular weight of 483.80 g/mol. Its IUPAC name is azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid.

Molecular Properties

Compound Nameazane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid
PubChem CID174762883
Molecular FormulaC28H53NO3S
Molecular Weight483.80 g/mol
Exact Mass483.37
IUPAC Nameazane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C)C(C)(C)Cc1ccc(S(=O)(=O)O)cc1.N
InChIInChI=1S/C28H50O3S.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(2)28(3,4)24-26-20-22-27(23-21-26)32(29,30)31;/h20-23,25H,5-19,24H2,1-4H3,(H,29,30,31);1H3
InChIKeyFIMMWZRTXXCTDY-UHFFFAOYSA-N
XLogP9.17
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.80
LogP ≤ 59.17
H-Bond Donors ≤ 52
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

4-(2-methyltridecyl)benzenesulfonic acid
CID 101088277
azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid
CID 174729524
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
4-(3-fluoroundecyl)benzenesulfonic acid
CID 88618424
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776

Frequently Asked Questions

What is the IUPAC name of azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid?
The IUPAC name of azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid (CID 174762883) is azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid.
What is the SMILES notation for azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid?
The canonical SMILES for azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid is CCCCCCCCCCCCCCCCC(C)C(C)(C)Cc1ccc(S(=O)(=O)O)cc1.N.
What is the InChIKey of azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid?
The InChIKey is FIMMWZRTXXCTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O3S.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(2)28(3,4)24-26-20-22-27(23-21-26)32(29,30)31;/h20-23,25H,5-19,24H2,1-4H3,(H,29,30,31);1H3.
What are the key properties of azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid?
azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid has a molecular weight of 483.80 g/mol, XLogP of 9.17, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid is sourced from PubChem (CID 174762883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).