(2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol

C15H21FO3S — CID 10518323

IUPAC(2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol
SMILESC=CCC[C@@H](F)[C@](O)(CO)C[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H21FO3S/c1-3-4-5-14(16)15(18,10-17)11-20(19)13-8-6-12(2)7-9-13/h3,6-9,14,17-18H,1,4-5,10-11H2,2H3/t14-,15+,20+/m1/s1
InChIKeyRKUVRFDZYMNTIZ-SIFCLUCFSA-N
MW300.40 g/mol
LogP2.13
Rot. Bonds8

About (2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol

(2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol (PubChem CID 10518323) has the molecular formula C15H21FO3S and a molecular weight of 300.40 g/mol. Its IUPAC name is (2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol.

Molecular Properties

Compound Name(2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol
PubChem CID10518323
Molecular FormulaC15H21FO3S
Molecular Weight300.40 g/mol
Exact Mass300.12
IUPAC Name(2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol
SMILESC=CCC[C@@H](F)[C@](O)(CO)C[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H21FO3S/c1-3-4-5-14(16)15(18,10-17)11-20(19)13-8-6-12(2)7-9-13/h3,6-9,14,17-18H,1,4-5,10-11H2,2H3/t14-,15+,20+/m1/s1
InChIKeyRKUVRFDZYMNTIZ-SIFCLUCFSA-N
XLogP2.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
2-Methyl-3-[(4-methylphenyl)sulfonyl]-4-penten-2-ol
CID 13283434
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
2-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 14640298
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905
(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10489870
Ctk3H9773
CID 10657326
(2S)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11779969
(2R)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13624105

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol?
The IUPAC name of (2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol (CID 10518323) is (2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol.
What is the SMILES notation for (2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol?
The canonical SMILES for (2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol is C=CCC[C@@H](F)[C@](O)(CO)C[S@](=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol?
The InChIKey is RKUVRFDZYMNTIZ-SIFCLUCFSA-N. The full InChI is InChI=1S/C15H21FO3S/c1-3-4-5-14(16)15(18,10-17)11-20(19)13-8-6-12(2)7-9-13/h3,6-9,14,17-18H,1,4-5,10-11H2,2H3/t14-,15+,20+/m1/s1.
What are the key properties of (2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol?
(2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol has a molecular weight of 300.40 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol is sourced from PubChem (CID 10518323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).