(2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol

C13H17FO3S — CID 23255463

IUPAC(2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol
SMILESC=CC[C@H](F)[C@@H](O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17FO3S/c1-3-4-12(14)13(15)9-18(16,17)11-7-5-10(2)6-8-11/h3,5-8,12-13,15H,1,4,9H2,2H3/t12-,13-/m0/s1
InChIKeyYHKBTVCZFZFRLV-STQMWFEESA-N
MW272.34 g/mol
LogP2.04
Rot. Bonds6

About (2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol

(2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol (PubChem CID 23255463) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is (2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol
PubChem CID23255463
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name(2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol
SMILESC=CC[C@H](F)[C@@H](O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17FO3S/c1-3-4-12(14)13(15)9-18(16,17)11-7-5-10(2)6-8-11/h3,5-8,12-13,15H,1,4,9H2,2H3/t12-,13-/m0/s1
InChIKeyYHKBTVCZFZFRLV-STQMWFEESA-N
XLogP2.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
CID 71381106
6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol
CID 159982191
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylethanol
CID 72829286
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene
CID 158844988
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302
(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol
CID 131849424
2-fluoro-2-(4-methylphenyl)sulfonylethanol
CID 115030535
1-(4-methylphenyl)sulfonylhex-5-en-2-one
CID 71446085
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol?
The IUPAC name of (2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol (CID 23255463) is (2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol.
What is the SMILES notation for (2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol?
The canonical SMILES for (2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol is C=CC[C@H](F)[C@@H](O)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol?
The InChIKey is YHKBTVCZFZFRLV-STQMWFEESA-N. The full InChI is InChI=1S/C13H17FO3S/c1-3-4-12(14)13(15)9-18(16,17)11-7-5-10(2)6-8-11/h3,5-8,12-13,15H,1,4,9H2,2H3/t12-,13-/m0/s1.
What are the key properties of (2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol?
(2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol has a molecular weight of 272.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol is sourced from PubChem (CID 23255463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).