(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol

C12H16O3S — CID 14785606

IUPAC(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol
SMILESCC(C)[C@@H](O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-10(2)12(13)8-9-16(14,15)11-6-4-3-5-7-11/h3-10,12-13H,1-2H3/b9-8+/t12-/m0/s1
InChIKeyPEXSLQWTOBMNTD-BCPZQOPPSA-N
MW240.32 g/mol
LogP1.99
Rot. Bonds4

About (E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol

(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol (PubChem CID 14785606) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is (E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol.

Molecular Properties

Compound Name(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol
PubChem CID14785606
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol
SMILESCC(C)[C@@H](O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-10(2)12(13)8-9-16(14,15)11-6-4-3-5-7-11/h3-10,12-13H,1-2H3/b9-8+/t12-/m0/s1
InChIKeyPEXSLQWTOBMNTD-BCPZQOPPSA-N
XLogP1.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381
(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
(E,3R)-5-amino-1-(benzenesulfonyl)pent-1-en-3-ol
CID 10926321
(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol
CID 165356689
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
CID 70063311
(E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol
CID 101073794
[(E)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]oxy-tert-butyl-diphenylsilane
CID 15935893
5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid
CID 91583799
[(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene
CID 15935898
2-chloroprop-1-enylsulfonylbenzene
CID 71326207
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
CID 19831534

Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol?
The IUPAC name of (E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol (CID 14785606) is (E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol.
What is the SMILES notation for (E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol?
The canonical SMILES for (E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol is CC(C)[C@@H](O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol?
The InChIKey is PEXSLQWTOBMNTD-BCPZQOPPSA-N. The full InChI is InChI=1S/C12H16O3S/c1-10(2)12(13)8-9-16(14,15)11-6-4-3-5-7-11/h3-10,12-13H,1-2H3/b9-8+/t12-/m0/s1.
What are the key properties of (E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol?
(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol has a molecular weight of 240.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol is sourced from PubChem (CID 14785606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).