(4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate

C11H21O3S- — CID 162456027

IUPAC(4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
SMILESC=CC[C@@H](C)[C@H](C[C@@H](C)CCO)S(=O)[O-]
InChIInChI=1S/C11H22O3S/c1-4-5-10(3)11(15(13)14)8-9(2)6-7-12/h4,9-12H,1,5-8H2,2-3H3,(H,13,14)/p-1/t9-,10+,11-/m0/s1
InChIKeyQQYVLIZWEXZNQN-AXFHLTTASA-M
MW233.35 g/mol
LogP1.85
Rot. Bonds8

About (4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate

(4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate (PubChem CID 162456027) has the molecular formula C11H21O3S- and a molecular weight of 233.35 g/mol. Its IUPAC name is (4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate.

Molecular Properties

Compound Name(4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
PubChem CID162456027
Molecular FormulaC11H21O3S-
Molecular Weight233.35 g/mol
Exact Mass233.12
IUPAC Name(4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
SMILESC=CC[C@@H](C)[C@H](C[C@@H](C)CCO)S(=O)[O-]
InChIInChI=1S/C11H22O3S/c1-4-5-10(3)11(15(13)14)8-9(2)6-7-12/h4,9-12H,1,5-8H2,2-3H3,(H,13,14)/p-1/t9-,10+,11-/m0/s1
InChIKeyQQYVLIZWEXZNQN-AXFHLTTASA-M
XLogP1.85
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,8-Dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride
CID 174515171
(2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol
CID 134896567
2-Ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid
CID 90971612
3-Ethenyldodecyl hexane-1-sulfonate
CID 140074527
(4R,5R,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162455753
(4S,5R,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162455779
(4S,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162456050
(4R,5R,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162456064
(4S,5R,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162456362
(4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162456678
(4S,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162456737
(2S,3R,6R)-6,8-dihydroxy-3-prop-2-enyloctane-2-sulfonamide
CID 166673768

Frequently Asked Questions

What is the IUPAC name of (4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate?
The IUPAC name of (4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate (CID 162456027) is (4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate.
What is the SMILES notation for (4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate?
The canonical SMILES for (4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate is C=CC[C@@H](C)[C@H](C[C@@H](C)CCO)S(=O)[O-].
What is the InChIKey of (4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate?
The InChIKey is QQYVLIZWEXZNQN-AXFHLTTASA-M. The full InChI is InChI=1S/C11H22O3S/c1-4-5-10(3)11(15(13)14)8-9(2)6-7-12/h4,9-12H,1,5-8H2,2-3H3,(H,13,14)/p-1/t9-,10+,11-/m0/s1.
What are the key properties of (4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate?
(4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate has a molecular weight of 233.35 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate is sourced from PubChem (CID 162456027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).