methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid

C14H26O3S — CID 158803817

IUPACmethane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid
SMILESC.C.CCC(C)(C)c1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C12H18O3S.2CH4/c1-4-12(2,3)11-7-5-10(6-8-11)9-16(13,14)15;;/h5-8H,4,9H2,1-3H3,(H,13,14,15);2*1H4
InChIKeyITUYQRZGWFYYAL-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.03
Rot. Bonds4

About methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid

methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid (PubChem CID 158803817) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Namemethane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid
PubChem CID158803817
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Namemethane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid
SMILESC.C.CCC(C)(C)c1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C12H18O3S.2CH4/c1-4-12(2,3)11-7-5-10(6-8-11)9-16(13,14)15;;/h5-8H,4,9H2,1-3H3,(H,13,14,15);2*1H4
InChIKeyITUYQRZGWFYYAL-UHFFFAOYSA-N
XLogP4.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]methanamine
CID 66259187
azulen-6-ylmethanesulfonic acid
CID 150416907
1-benzyl-4-(2-methylbutan-2-yl)benzene
CID 54402390
(4-hexylphenyl)methanesulfonic acid
CID 87108805
1-ethenylsulfonyl-4-(2-methylbutan-2-yl)benzene
CID 23466878
4-(2-methylbutan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 161085826
1-[4-(2-methylbutan-2-yl)phenyl]propan-1-one
CID 19870051
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
CID 66259564
5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid
CID 89003178
1-[4-(2-methylbutan-2-yl)phenyl]-2-methylsulfonylpropan-1-ol
CID 104521221
alumane;phenylmethanesulfonic acid
CID 174435213

Frequently Asked Questions

What is the IUPAC name of methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid?
The IUPAC name of methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid (CID 158803817) is methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid.
What is the SMILES notation for methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid?
The canonical SMILES for methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid is C.C.CCC(C)(C)c1ccc(CS(=O)(=O)O)cc1.
What is the InChIKey of methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid?
The InChIKey is ITUYQRZGWFYYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S.2CH4/c1-4-12(2,3)11-7-5-10(6-8-11)9-16(13,14)15;;/h5-8H,4,9H2,1-3H3,(H,13,14,15);2*1H4.
What are the key properties of methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid?
methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid has a molecular weight of 274.43 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[4-(2-methylbutan-2-yl)phenyl]methanesulfonic acid is sourced from PubChem (CID 158803817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).