(2,4,6-tritert-butylphenyl) methanesulfonate

C19H32O3S — CID 87391477

IUPAC(2,4,6-tritert-butylphenyl) methanesulfonate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OS(C)(=O)=O)c(C(C)(C)C)c1
InChIInChI=1S/C19H32O3S/c1-17(2,3)13-11-14(18(4,5)6)16(22-23(10,20)21)15(12-13)19(7,8)9/h11-12H,1-10H3
InChIKeyYDTZURKVRIOEJT-UHFFFAOYSA-N
MW340.53 g/mol
LogP4.92
Rot. Bonds2

About (2,4,6-tritert-butylphenyl) methanesulfonate

(2,4,6-tritert-butylphenyl) methanesulfonate (PubChem CID 87391477) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is (2,4,6-tritert-butylphenyl) methanesulfonate.

Molecular Properties

Compound Name(2,4,6-tritert-butylphenyl) methanesulfonate
PubChem CID87391477
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Name(2,4,6-tritert-butylphenyl) methanesulfonate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OS(C)(=O)=O)c(C(C)(C)C)c1
InChIInChI=1S/C19H32O3S/c1-17(2,3)13-11-14(18(4,5)6)16(22-23(10,20)21)15(12-13)19(7,8)9/h11-12H,1-10H3
InChIKeyYDTZURKVRIOEJT-UHFFFAOYSA-N
XLogP4.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tritert-butylphenyl) nitrite
CID 14950011
[4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate
CID 22572234
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
dihydroxy-bis(2,4,6-tritert-butylphenoxy)silane
CID 101416642
dihydroxy-(2,4,6-tritert-butylphenyl)peroxysilane
CID 162081075
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
2-tert-butyl-4-methylsulfonyloxybenzenesulfonate
CID 176845919
1,5-ditert-butyl-3-iodo-2-methoxybenzene
CID 13068630
1,5-ditert-butyl-3-chloro-2-methoxybenzene
CID 154097245
(5-tert-butyl-2-fluorophenyl) methanesulfonate
CID 160967390
(2,4-ditert-butylphenyl) ethanesulfonate
CID 86639499
1,2,3,5-tetratert-butylbenzene
CID 18679123

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tritert-butylphenyl) methanesulfonate?
The IUPAC name of (2,4,6-tritert-butylphenyl) methanesulfonate (CID 87391477) is (2,4,6-tritert-butylphenyl) methanesulfonate.
What is the SMILES notation for (2,4,6-tritert-butylphenyl) methanesulfonate?
The canonical SMILES for (2,4,6-tritert-butylphenyl) methanesulfonate is CC(C)(C)c1cc(C(C)(C)C)c(OS(C)(=O)=O)c(C(C)(C)C)c1.
What is the InChIKey of (2,4,6-tritert-butylphenyl) methanesulfonate?
The InChIKey is YDTZURKVRIOEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S/c1-17(2,3)13-11-14(18(4,5)6)16(22-23(10,20)21)15(12-13)19(7,8)9/h11-12H,1-10H3.
What are the key properties of (2,4,6-tritert-butylphenyl) methanesulfonate?
(2,4,6-tritert-butylphenyl) methanesulfonate has a molecular weight of 340.53 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tritert-butylphenyl) methanesulfonate is sourced from PubChem (CID 87391477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).