3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate

C19H24O6S2 — CID 89439653

IUPAC3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate
SMILESCCC(OS(=O)(=O)c1cccc(C)c1)C(C)OS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C19H24O6S2/c1-5-19(25-27(22,23)18-11-7-9-15(3)13-18)16(4)24-26(20,21)17-10-6-8-14(2)12-17/h6-13,16,19H,5H2,1-4H3
InChIKeyHADQWIZMLWSKLK-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.58
Rot. Bonds8

About 3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate

3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate (PubChem CID 89439653) has the molecular formula C19H24O6S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate
PubChem CID89439653
Molecular FormulaC19H24O6S2
Molecular Weight412.53 g/mol
Exact Mass412.10
IUPAC Name3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate
SMILESCCC(OS(=O)(=O)c1cccc(C)c1)C(C)OS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C19H24O6S2/c1-5-19(25-27(22,23)18-11-7-9-15(3)13-18)16(4)24-26(20,21)17-10-6-8-14(2)12-17/h6-13,16,19H,5H2,1-4H3
InChIKeyHADQWIZMLWSKLK-UHFFFAOYSA-N
XLogP3.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
tert-butyl 3-methylbenzenesulfonate
CID 22436753
propan-2-yl 3-ethylbenzenesulfonate
CID 22436829
1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene
CID 66222400
decyl 3-methylbenzenesulfonate
CID 174294135
3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
CID 141319014
pentan-2-yl benzenesulfonate
CID 89440209
N-(2-hydroxybutyl)-3-methylbenzenesulfonamide
CID 5018849
2-(3-methylphenyl)sulfonylbutan-1-amine
CID 64696626
N-[(3-methylphenyl)sulfonylmethyl]propan-2-amine
CID 117036397
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
1-(2-ethoxyethylsulfonyl)-3-methylbenzene
CID 91509365

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate?
The IUPAC name of 3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate (CID 89439653) is 3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate.
What is the SMILES notation for 3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate?
The canonical SMILES for 3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate is CCC(OS(=O)(=O)c1cccc(C)c1)C(C)OS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of 3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate?
The InChIKey is HADQWIZMLWSKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6S2/c1-5-19(25-27(22,23)18-11-7-9-15(3)13-18)16(4)24-26(20,21)17-10-6-8-14(2)12-17/h6-13,16,19H,5H2,1-4H3.
What are the key properties of 3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate?
3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate has a molecular weight of 412.53 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate is sourced from PubChem (CID 89439653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).