sulfuric acid;tridecan-2-ylbenzene

C19H34O4S — CID 70428622

IUPACsulfuric acid;tridecan-2-ylbenzene
SMILESCCCCCCCCCCCC(C)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C19H32.H2O4S/c1-3-4-5-6-7-8-9-10-12-15-18(2)19-16-13-11-14-17-19;1-5(2,3)4/h11,13-14,16-18H,3-10,12,15H2,1-2H3;(H2,1,2,3,4)
InChIKeyIPHWOJPCTMYHJJ-UHFFFAOYSA-N
MW358.54 g/mol
LogP6.06
Rot. Bonds11

About sulfuric acid;tridecan-2-ylbenzene

sulfuric acid;tridecan-2-ylbenzene (PubChem CID 70428622) has the molecular formula C19H34O4S and a molecular weight of 358.54 g/mol. Its IUPAC name is sulfuric acid;tridecan-2-ylbenzene.

Molecular Properties

Compound Namesulfuric acid;tridecan-2-ylbenzene
PubChem CID70428622
Molecular FormulaC19H34O4S
Molecular Weight358.54 g/mol
Exact Mass358.22
IUPAC Namesulfuric acid;tridecan-2-ylbenzene
SMILESCCCCCCCCCCCC(C)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C19H32.H2O4S/c1-3-4-5-6-7-8-9-10-12-15-18(2)19-16-13-11-14-17-19;1-5(2,3)4/h11,13-14,16-18H,3-10,12,15H2,1-2H3;(H2,1,2,3,4)
InChIKeyIPHWOJPCTMYHJJ-UHFFFAOYSA-N
XLogP6.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.54
LogP ≤ 56.06
H-Bond Donors ≤ 52
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

CID 87974912
CID 87974912
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CID 169446924
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
1-phenylicosane-1-thiol;sulfuric acid
CID 88826200
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585
2,14-diphenylpentadecan-8-ol
CID 71175182
3-pentadecan-2-ylphenol
CID 57199867
N-(3-phenylbutyl)hexan-1-amine
CID 63420973
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-dodecan-2-ylbenzenesulfonate;methane
CID 160695225

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;tridecan-2-ylbenzene?
The IUPAC name of sulfuric acid;tridecan-2-ylbenzene (CID 70428622) is sulfuric acid;tridecan-2-ylbenzene.
What is the SMILES notation for sulfuric acid;tridecan-2-ylbenzene?
The canonical SMILES for sulfuric acid;tridecan-2-ylbenzene is CCCCCCCCCCCC(C)c1ccccc1.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;tridecan-2-ylbenzene?
The InChIKey is IPHWOJPCTMYHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32.H2O4S/c1-3-4-5-6-7-8-9-10-12-15-18(2)19-16-13-11-14-17-19;1-5(2,3)4/h11,13-14,16-18H,3-10,12,15H2,1-2H3;(H2,1,2,3,4).
What are the key properties of sulfuric acid;tridecan-2-ylbenzene?
sulfuric acid;tridecan-2-ylbenzene has a molecular weight of 358.54 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;tridecan-2-ylbenzene is sourced from PubChem (CID 70428622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).