[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate

C13H19ClO3S — CID 13192438

IUPAC[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](C)CCCl)cc1
InChIInChI=1S/C13H19ClO3S/c1-11-3-5-13(6-4-11)18(15,16)17-10-8-12(2)7-9-14/h3-6,12H,7-10H2,1-2H3/t12-/m0/s1
InChIKeyBRRGMANEKTXDKK-LBPRGKRZSA-N
MW290.81 g/mol
LogP3.36
Rot. Bonds7

About [(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate

[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate (PubChem CID 13192438) has the molecular formula C13H19ClO3S and a molecular weight of 290.81 g/mol. Its IUPAC name is [(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
PubChem CID13192438
Molecular FormulaC13H19ClO3S
Molecular Weight290.81 g/mol
Exact Mass290.07
IUPAC Name[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](C)CCCl)cc1
InChIInChI=1S/C13H19ClO3S/c1-11-3-5-13(6-4-11)18(15,16)17-10-8-12(2)7-9-14/h3-6,12H,7-10H2,1-2H3/t12-/m0/s1
InChIKeyBRRGMANEKTXDKK-LBPRGKRZSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.81
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate
CID 101457111
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051
[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379050
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate (CID 13192438) is [(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H](C)CCCl)cc1.
What is the InChIKey of [(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate?
The InChIKey is BRRGMANEKTXDKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19ClO3S/c1-11-3-5-13(6-4-11)18(15,16)17-10-8-12(2)7-9-14/h3-6,12H,7-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate?
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate has a molecular weight of 290.81 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13192438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).