[(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate

C16H24O4S — CID 102165485

IUPAC[(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@@H]2CC[C@@]2(C)CO)cc1
InChIInChI=1S/C16H24O4S/c1-12-4-6-14(7-5-12)21(18,19)20-10-13(2)15-8-9-16(15,3)11-17/h4-7,13,15,17H,8-11H2,1-3H3/t13-,15+,16+/m1/s1
InChIKeyKYJINKIIWRDWEA-KBMXLJTQSA-N
MW312.43 g/mol
LogP2.75
Rot. Bonds6

About [(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate

[(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate (PubChem CID 102165485) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is [(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate
PubChem CID102165485
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name[(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@@H]2CC[C@@]2(C)CO)cc1
InChIInChI=1S/C16H24O4S/c1-12-4-6-14(7-5-12)21(18,19)20-10-13(2)15-8-9-16(15,3)11-17/h4-7,13,15,17H,8-11H2,1-3H3/t13-,15+,16+/m1/s1
InChIKeyKYJINKIIWRDWEA-KBMXLJTQSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
CID 101036384
[(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 88901434
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R)-2-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
CID 86752122
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(2S)-2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate
CID 56632608
(1R,3aR,4S,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;[(2S)-2-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 90735496
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 71483561
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate (CID 102165485) is [(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](C)[C@@H]2CC[C@@]2(C)CO)cc1.
What is the InChIKey of [(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate?
The InChIKey is KYJINKIIWRDWEA-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H24O4S/c1-12-4-6-14(7-5-12)21(18,19)20-10-13(2)15-8-9-16(15,3)11-17/h4-7,13,15,17H,8-11H2,1-3H3/t13-,15+,16+/m1/s1.
What are the key properties of [(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate has a molecular weight of 312.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102165485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).