(3-butyl-2-phenylphenyl) hydrogen sulfate

C16H18O4S — CID 66641312

IUPAC(3-butyl-2-phenylphenyl) hydrogen sulfate
SMILESCCCCc1cccc(OS(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C16H18O4S/c1-2-3-8-13-11-7-12-15(20-21(17,18)19)16(13)14-9-5-4-6-10-14/h4-7,9-12H,2-3,8H2,1H3,(H,17,18,19)
InChIKeyWYFCBLYFMWUCSQ-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.88
Rot. Bonds6

About (3-butyl-2-phenylphenyl) hydrogen sulfate

(3-butyl-2-phenylphenyl) hydrogen sulfate (PubChem CID 66641312) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is (3-butyl-2-phenylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(3-butyl-2-phenylphenyl) hydrogen sulfate
PubChem CID66641312
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name(3-butyl-2-phenylphenyl) hydrogen sulfate
SMILESCCCCc1cccc(OS(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C16H18O4S/c1-2-3-8-13-11-7-12-15(20-21(17,18)19)16(13)14-9-5-4-6-10-14/h4-7,9-12H,2-3,8H2,1H3,(H,17,18,19)
InChIKeyWYFCBLYFMWUCSQ-UHFFFAOYSA-N
XLogP3.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

copper;(2-nonylphenyl) hydrogen sulfate
CID 70922107
1,3-dibutyl-2-phenylbenzene
CID 15421912
3-docosyl-2-phenylbenzenesulfonic acid
CID 175338328
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848
(2-propylphenyl) hydrogen sulfate
CID 22461372
CID 66654402
CID 66654402
sodium;3-butyl-2-phenylphenol;hydride
CID 173461080
azanium (3-ethyl-2-phenylphenyl) sulfate
CID 158190148
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
1-hexyl-2,3-diphenylbenzene
CID 54065322
(2-pentylphenyl) benzenesulfonate
CID 88574492
(2,3-dioctylphenyl) sulfo sulfate
CID 123552516

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2-phenylphenyl) hydrogen sulfate?
The IUPAC name of (3-butyl-2-phenylphenyl) hydrogen sulfate (CID 66641312) is (3-butyl-2-phenylphenyl) hydrogen sulfate.
What is the SMILES notation for (3-butyl-2-phenylphenyl) hydrogen sulfate?
The canonical SMILES for (3-butyl-2-phenylphenyl) hydrogen sulfate is CCCCc1cccc(OS(=O)(=O)O)c1-c1ccccc1.
What is the InChIKey of (3-butyl-2-phenylphenyl) hydrogen sulfate?
The InChIKey is WYFCBLYFMWUCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-2-3-8-13-11-7-12-15(20-21(17,18)19)16(13)14-9-5-4-6-10-14/h4-7,9-12H,2-3,8H2,1H3,(H,17,18,19).
What are the key properties of (3-butyl-2-phenylphenyl) hydrogen sulfate?
(3-butyl-2-phenylphenyl) hydrogen sulfate has a molecular weight of 306.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2-phenylphenyl) hydrogen sulfate is sourced from PubChem (CID 66641312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).