5-hydroxy-7-phenylheptane-3-sulfinic acid

C13H20O3S — CID 174656359

IUPAC5-hydroxy-7-phenylheptane-3-sulfinic acid
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)
InChIKeyQGOCBGPDJLIHIU-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.37
Rot. Bonds7

About 5-hydroxy-7-phenylheptane-3-sulfinic acid

5-hydroxy-7-phenylheptane-3-sulfinic acid (PubChem CID 174656359) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-hydroxy-7-phenylheptane-3-sulfinic acid.

Molecular Properties

Compound Name5-hydroxy-7-phenylheptane-3-sulfinic acid
PubChem CID174656359
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name5-hydroxy-7-phenylheptane-3-sulfinic acid
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)
InChIKeyQGOCBGPDJLIHIU-UHFFFAOYSA-N
XLogP2.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-7-phenylheptane-3-sulfinate
CID 174656358
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
1-phenylheptan-3-ol
CID 10420110
(2R)-1-iodo-4-phenylbutan-2-ol
CID 142003029
4-hydroxy-1,6-diphenylhexan-2-one
CID 24881473
(3R,4S)-4-nitro-1-phenylhexan-3-ol
CID 101032365
(2-hydroxy-4-phenylbutyl) carbamate
CID 67337427
(5E,9E)-1-phenyldodeca-5,9-dien-3-ol
CID 102008649
(3R)-1-phenyl-5-trimethylsilylpentan-3-ol
CID 11601130
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-phenylheptane-3-sulfinic acid?
The IUPAC name of 5-hydroxy-7-phenylheptane-3-sulfinic acid (CID 174656359) is 5-hydroxy-7-phenylheptane-3-sulfinic acid.
What is the SMILES notation for 5-hydroxy-7-phenylheptane-3-sulfinic acid?
The canonical SMILES for 5-hydroxy-7-phenylheptane-3-sulfinic acid is CCC(CC(O)CCc1ccccc1)S(=O)O.
What is the InChIKey of 5-hydroxy-7-phenylheptane-3-sulfinic acid?
The InChIKey is QGOCBGPDJLIHIU-UHFFFAOYSA-N. 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).
What are the key properties of 5-hydroxy-7-phenylheptane-3-sulfinic acid?
5-hydroxy-7-phenylheptane-3-sulfinic acid has a molecular weight of 256.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-phenylheptane-3-sulfinic acid is sourced from PubChem (CID 174656359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).