(3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate

C14H22O3S — CID 56549566

IUPAC(3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate
SMILESCC(C)CCS(=O)(=O)Oc1cccc(C(C)C)c1
InChIInChI=1S/C14H22O3S/c1-11(2)8-9-18(15,16)17-14-7-5-6-13(10-14)12(3)4/h5-7,10-12H,8-9H2,1-4H3
InChIKeyKQTVAVNVDXIELX-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.56
Rot. Bonds6

About (3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate

(3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate (PubChem CID 56549566) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is (3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate.

Molecular Properties

Compound Name(3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate
PubChem CID56549566
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name(3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate
SMILESCC(C)CCS(=O)(=O)Oc1cccc(C(C)C)c1
InChIInChI=1S/C14H22O3S/c1-11(2)8-9-18(15,16)17-14-7-5-6-13(10-14)12(3)4/h5-7,10-12H,8-9H2,1-4H3
InChIKeyKQTVAVNVDXIELX-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.56
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

1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
(3-propan-2-ylphenyl) 2-chlorobenzenesulfonate
CID 26946831
1-(5-methylhexan-2-yl)-3-propan-2-ylbenzene
CID 162772635
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
3-methyl-N-[2-(3-propan-2-ylphenoxy)ethyl]butan-1-amine
CID 55088692
methyl 4-phenoxysulfonyl-2-phenylbutanoate
CID 134882214
[3-(1-hydroxyethyl)phenyl] methanesulfonate
CID 75220208
1,3-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174899363
2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride
CID 64999649
(3-propan-2-ylphenyl) 2-(dimethylamino)acetate
CID 91261500

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate?
The IUPAC name of (3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate (CID 56549566) is (3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate.
What is the SMILES notation for (3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate?
The canonical SMILES for (3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate is CC(C)CCS(=O)(=O)Oc1cccc(C(C)C)c1.
What is the InChIKey of (3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate?
The InChIKey is KQTVAVNVDXIELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-11(2)8-9-18(15,16)17-14-7-5-6-13(10-14)12(3)4/h5-7,10-12H,8-9H2,1-4H3.
What are the key properties of (3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate?
(3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate has a molecular weight of 270.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate is sourced from PubChem (CID 56549566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).