(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol

C18H28O3S — CID 14891604

IUPAC(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
SMILESC=C([C@H](CCC)[C@@H](O)CCCCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O3S/c1-4-6-8-14-18(19)17(11-5-2)15(3)22(20,21)16-12-9-7-10-13-16/h7,9-10,12-13,17-19H,3-6,8,11,14H2,1-2H3/t17-,18-/m0/s1
InChIKeyRGVKYQZDUDLXHW-ROUUACIJSA-N
MW324.49 g/mol
LogP4.33
Rot. Bonds10

About (4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol

(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol (PubChem CID 14891604) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is (4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol.

Molecular Properties

Compound Name(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
PubChem CID14891604
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
SMILESC=C([C@H](CCC)[C@@H](O)CCCCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O3S/c1-4-6-8-14-18(19)17(11-5-2)15(3)22(20,21)16-12-9-7-10-13-16/h7,9-10,12-13,17-19H,3-6,8,11,14H2,1-2H3/t17-,18-/m0/s1
InChIKeyRGVKYQZDUDLXHW-ROUUACIJSA-N
XLogP4.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(Methylsulfonyl)phenyl]-1-ethanol
CID 22988427
(1S,4S)-3-(benzenesulfonyl)-4-methylcyclohept-2-en-1-ol
CID 10038565
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
2,2-Bis(benzenesulfonyl)-1-cyclohexyl-2-fluoroethanol
CID 101783929
(Z)-5-cyclohexyl-5-(4-fluorophenyl)sulfonylpent-3-en-1-ol
CID 134968160
3-(2,2-Difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentan-1-ol
CID 163297745
(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol
CID 164685184
2,2-Dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10912935
2-Methyl-2-phenylsulfanylheptan-3-ol
CID 11356852
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(1S,2R)-2-methyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 14120595
(1R,2R)-3-(benzenesulfonyl)-2-methyl-1-phenylbut-3-en-1-ol
CID 14891589

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol?
The IUPAC name of (4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol (CID 14891604) is (4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol.
What is the SMILES notation for (4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol?
The canonical SMILES for (4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol is C=C([C@H](CCC)[C@@H](O)CCCCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol?
The InChIKey is RGVKYQZDUDLXHW-ROUUACIJSA-N. The full InChI is InChI=1S/C18H28O3S/c1-4-6-8-14-18(19)17(11-5-2)15(3)22(20,21)16-12-9-7-10-13-16/h7,9-10,12-13,17-19H,3-6,8,11,14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol?
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol has a molecular weight of 324.49 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol is sourced from PubChem (CID 14891604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).