5-hydroxy-7-phenylheptane-3-sulfinate

C13H19O3S- — CID 174656358

IUPAC5-hydroxy-7-phenylheptane-3-sulfinate
SMILESCCC(CC(O)CCc1ccccc1)S(=O)[O-]
InChIInChI=1S/C13H20O3S/c1-2-13(17(15)16)10-12(14)9-8-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3,(H,15,16)/p-1
InChIKeyQGOCBGPDJLIHIU-UHFFFAOYSA-M
MW255.36 g/mol
LogP2.03
Rot. Bonds7

About 5-hydroxy-7-phenylheptane-3-sulfinate

5-hydroxy-7-phenylheptane-3-sulfinate (PubChem CID 174656358) has the molecular formula C13H19O3S- and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-hydroxy-7-phenylheptane-3-sulfinate.

Molecular Properties

Compound Name5-hydroxy-7-phenylheptane-3-sulfinate
PubChem CID174656358
Molecular FormulaC13H19O3S-
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name5-hydroxy-7-phenylheptane-3-sulfinate
SMILESCCC(CC(O)CCc1ccccc1)S(=O)[O-]
InChIInChI=1S/C13H20O3S/c1-2-13(17(15)16)10-12(14)9-8-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3,(H,15,16)/p-1
InChIKeyQGOCBGPDJLIHIU-UHFFFAOYSA-M
XLogP2.03
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-7-phenylheptane-3-sulfinic acid
CID 174656359
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
(3R,4S)-4-nitro-1-phenylhexan-3-ol
CID 101032365
1-phenylheptan-3-ol
CID 10420110
1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate
CID 57316693
(2R)-1-iodo-4-phenylbutan-2-ol
CID 142003029
4-hydroxy-1,6-diphenylhexan-2-one
CID 24881473
(5E,9E)-1-phenyldodeca-5,9-dien-3-ol
CID 102008649
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
(3R)-1-phenyl-5-trimethylsilylpentan-3-ol
CID 11601130
[3-(benzenesulfinyl)-3-fluoropropyl]benzene
CID 13415037

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-phenylheptane-3-sulfinate?
The IUPAC name of 5-hydroxy-7-phenylheptane-3-sulfinate (CID 174656358) is 5-hydroxy-7-phenylheptane-3-sulfinate.
What is the SMILES notation for 5-hydroxy-7-phenylheptane-3-sulfinate?
The canonical SMILES for 5-hydroxy-7-phenylheptane-3-sulfinate is CCC(CC(O)CCc1ccccc1)S(=O)[O-].
What is the InChIKey of 5-hydroxy-7-phenylheptane-3-sulfinate?
The InChIKey is QGOCBGPDJLIHIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20O3S/c1-2-13(17(15)16)10-12(14)9-8-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3,(H,15,16)/p-1.
What are the key properties of 5-hydroxy-7-phenylheptane-3-sulfinate?
5-hydroxy-7-phenylheptane-3-sulfinate has a molecular weight of 255.36 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-phenylheptane-3-sulfinate is sourced from PubChem (CID 174656358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).