[4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate

C10H14O4S — CID 117332636

IUPAC[4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate
SMILESCC(C)(O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H14O4S/c1-10(2,11)8-4-6-9(7-5-8)14-15(3,12)13/h4-7,11H,1-3H3
InChIKeyUYSOGKOUMPNOOQ-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.25
Rot. Bonds3

About [4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate

[4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate (PubChem CID 117332636) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is [4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate
PubChem CID117332636
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name[4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate
SMILESCC(C)(O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H14O4S/c1-10(2,11)8-4-6-9(7-5-8)14-15(3,12)13/h4-7,11H,1-3H3
InChIKeyUYSOGKOUMPNOOQ-UHFFFAOYSA-N
XLogP1.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.25
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

[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate
CID 14205044
(4-hydroxyphenyl) methanesulfonate
CID 572998
lithium;(4-tert-butylphenyl) hydrogen sulfate;hydride
CID 173469296
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
CID 22336580
2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 101487578
4-(2-hydroxypropan-2-yl)benzenesulfonamide
CID 68722995
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
2-[4-(2-methylsulfonylethyl)phenyl]propan-2-ol
CID 117113885
(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778
2-[4-[3-[4-(2-hydroxypropan-2-yl)phenoxy]-2,2-bis[[4-(2-hydroxypropan-2-yl)phenoxy]methyl]propoxy]phenyl]propan-2-ol
CID 165095225
2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 67743225

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate?
The IUPAC name of [4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate (CID 117332636) is [4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate?
The canonical SMILES for [4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate is CC(C)(O)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate?
The InChIKey is UYSOGKOUMPNOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-10(2,11)8-4-6-9(7-5-8)14-15(3,12)13/h4-7,11H,1-3H3.
What are the key properties of [4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate?
[4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate has a molecular weight of 230.28 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate is sourced from PubChem (CID 117332636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).