4,4-diphenylbutane-1-sulfinate

C16H17O2S- — CID 67315060

IUPAC4,4-diphenylbutane-1-sulfinate
SMILESO=S([O-])CCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18O2S/c17-19(18)13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,17,18)/p-1
InChIKeyNRUIBUIWWPBXIW-UHFFFAOYSA-M
MW273.38 g/mol
LogP3.48
Rot. Bonds6

About 4,4-diphenylbutane-1-sulfinate

4,4-diphenylbutane-1-sulfinate (PubChem CID 67315060) has the molecular formula C16H17O2S- and a molecular weight of 273.38 g/mol. Its IUPAC name is 4,4-diphenylbutane-1-sulfinate.

Molecular Properties

Compound Name4,4-diphenylbutane-1-sulfinate
PubChem CID67315060
Molecular FormulaC16H17O2S-
Molecular Weight273.38 g/mol
Exact Mass273.10
IUPAC Name4,4-diphenylbutane-1-sulfinate
SMILESO=S([O-])CCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18O2S/c17-19(18)13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,17,18)/p-1
InChIKeyNRUIBUIWWPBXIW-UHFFFAOYSA-M
XLogP3.48
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,6-diphenylhex-1-en-2-amine
CID 129049790
8,8-diphenyloctyl(oxo)phosphanium
CID 173421020
sodium 2-phenylethanesulfinate
CID 23702947
12,12-diphenyldodecyl(trihydroxy)phosphanium
CID 66694525
(4-isocyanato-1-phenylbutyl)benzene
CID 174773142
chloro(4,4-diphenylbutyl)tin
CID 70495982
2-methylidene-6,6-diphenylhexanoic acid
CID 69118432
2-phenyl-2-trimethylsilylethanesulfinate
CID 57176564
4-(5,5-diphenylpentyl)phenol
CID 66865945
(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate
CID 174658815
ethane;N-methyl-4,4-diphenylbutan-1-amine
CID 142989405
fluoro(phenyl)methanesulfinate
CID 18935920

Frequently Asked Questions

What is the IUPAC name of 4,4-diphenylbutane-1-sulfinate?
The IUPAC name of 4,4-diphenylbutane-1-sulfinate (CID 67315060) is 4,4-diphenylbutane-1-sulfinate.
What is the SMILES notation for 4,4-diphenylbutane-1-sulfinate?
The canonical SMILES for 4,4-diphenylbutane-1-sulfinate is O=S([O-])CCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,4-diphenylbutane-1-sulfinate?
The InChIKey is NRUIBUIWWPBXIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18O2S/c17-19(18)13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,17,18)/p-1.
What are the key properties of 4,4-diphenylbutane-1-sulfinate?
4,4-diphenylbutane-1-sulfinate has a molecular weight of 273.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenylbutane-1-sulfinate is sourced from PubChem (CID 67315060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).