[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate

C13H20O4S — CID 129395526

IUPAC[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](O)C(C)C)cc1
InChIInChI=1S/C13H20O4S/c1-10(2)13(14)8-9-17-18(15,16)12-6-4-11(3)5-7-12/h4-7,10,13-14H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyWPKNHNSTEJCQQO-CYBMUJFWSA-N
MW272.37 g/mol
LogP2.11
Rot. Bonds6

About [(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate

[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate (PubChem CID 129395526) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is [(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
PubChem CID129395526
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](O)C(C)C)cc1
InChIInChI=1S/C13H20O4S/c1-10(2)13(14)8-9-17-18(15,16)12-6-4-11(3)5-7-12/h4-7,10,13-14H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyWPKNHNSTEJCQQO-CYBMUJFWSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.11
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

[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051
[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379050
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
CID 13192438
(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate
CID 101457111
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
(6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate
CID 15890275

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate (CID 129395526) is [(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H](O)C(C)C)cc1.
What is the InChIKey of [(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate?
The InChIKey is WPKNHNSTEJCQQO-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20O4S/c1-10(2)13(14)8-9-17-18(15,16)12-6-4-11(3)5-7-12/h4-7,10,13-14H,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of [(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate?
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate has a molecular weight of 272.37 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 129395526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).