[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate

C17H20O5S2 — CID 10690392

IUPAC[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)CCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H20O5S2/c1-14-8-10-17(11-9-14)24(20,21)22-15(2)12-13-23(18,19)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3/t15-/m0/s1
InChIKeyMAYYNYVQDNNHLV-HNNXBMFYSA-N
MW368.48 g/mol
LogP2.95
Rot. Bonds7

About [(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate

[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate (PubChem CID 10690392) has the molecular formula C17H20O5S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
PubChem CID10690392
Molecular FormulaC17H20O5S2
Molecular Weight368.48 g/mol
Exact Mass368.08
IUPAC Name[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)CCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H20O5S2/c1-14-8-10-17(11-9-14)24(20,21)22-15(2)12-13-23(18,19)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3/t15-/m0/s1
InChIKeyMAYYNYVQDNNHLV-HNNXBMFYSA-N
XLogP2.95
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
pentan-2-yl benzenesulfonate
CID 89440209
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
5-iodohexan-2-yl benzenesulfonate
CID 11057676
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644
[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate (CID 10690392) is [(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H](C)CCS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is MAYYNYVQDNNHLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20O5S2/c1-14-8-10-17(11-9-14)24(20,21)22-15(2)12-13-23(18,19)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate?
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 368.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10690392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).