(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol

C16H24O3S — CID 14891593

IUPAC(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
SMILESC=C([C@H](C)[C@@H](O)CCCCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O3S/c1-4-5-7-12-16(17)13(2)14(3)20(18,19)15-10-8-6-9-11-15/h6,8-11,13,16-17H,3-5,7,12H2,1-2H3/t13-,16-/m0/s1
InChIKeyNROMTMFUHSPSHS-BBRMVZONSA-N
MW296.43 g/mol
LogP3.55
Rot. Bonds8

About (3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol

(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol (PubChem CID 14891593) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is (3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol.

Molecular Properties

Compound Name(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
PubChem CID14891593
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
SMILESC=C([C@H](C)[C@@H](O)CCCCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O3S/c1-4-5-7-12-16(17)13(2)14(3)20(18,19)15-10-8-6-9-11-15/h6,8-11,13,16-17H,3-5,7,12H2,1-2H3/t13-,16-/m0/s1
InChIKeyNROMTMFUHSPSHS-BBRMVZONSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.55
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

(1S,4S)-3-(benzenesulfonyl)-4-methylcyclohept-2-en-1-ol
CID 10038565
3-(2,2-Difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentan-1-ol
CID 163297745
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
(1R,2R)-2-[1-(benzenesulfonyl)ethenyl]-1-phenylpentan-1-ol
CID 14891602
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604
(4R,5R)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891605
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
(1s,2s,3s,5s)-3-Benzenesulfonyl-5-isopropenyl-2-methylcyclohexanol
CID 164890335

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol?
The IUPAC name of (3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol (CID 14891593) is (3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol.
What is the SMILES notation for (3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol?
The canonical SMILES for (3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol is C=C([C@H](C)[C@@H](O)CCCCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol?
The InChIKey is NROMTMFUHSPSHS-BBRMVZONSA-N. The full InChI is InChI=1S/C16H24O3S/c1-4-5-7-12-16(17)13(2)14(3)20(18,19)15-10-8-6-9-11-15/h6,8-11,13,16-17H,3-5,7,12H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of (3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol?
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol has a molecular weight of 296.43 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol is sourced from PubChem (CID 14891593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).