2-methylpropyl thiophene-2-sulfonate

C8H12O3S2 — CID 159006982

IUPAC2-methylpropyl thiophene-2-sulfonate
SMILESCC(C)COS(=O)(=O)c1cccs1
InChIInChI=1S/C8H12O3S2/c1-7(2)6-11-13(9,10)8-4-3-5-12-8/h3-5,7H,6H2,1-2H3
InChIKeyPZFRWXFACKFHKI-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.11
Rot. Bonds4

About 2-methylpropyl thiophene-2-sulfonate

2-methylpropyl thiophene-2-sulfonate (PubChem CID 159006982) has the molecular formula C8H12O3S2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-methylpropyl thiophene-2-sulfonate.

Molecular Properties

Compound Name2-methylpropyl thiophene-2-sulfonate
PubChem CID159006982
Molecular FormulaC8H12O3S2
Molecular Weight220.31 g/mol
Exact Mass220.02
IUPAC Name2-methylpropyl thiophene-2-sulfonate
SMILESCC(C)COS(=O)(=O)c1cccs1
InChIInChI=1S/C8H12O3S2/c1-7(2)6-11-13(9,10)8-4-3-5-12-8/h3-5,7H,6H2,1-2H3
InChIKeyPZFRWXFACKFHKI-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoroethyl thiophene-2-sulfonate
CID 169095947
methyl thiophene-2-sulfonate
CID 56986285
2-propan-2-ylsulfonylthiophene
CID 22953694
N-(1-methoxypropan-2-yl)thiophene-2-sulfonamide
CID 3781964
3-thiophen-2-ylsulfonylbutan-2-one
CID 64642163
2-(1-ethylsulfonylethylsulfonyl)thiophene
CID 11651901
2-thiophen-2-ylsulfonylsulfonylthiophene
CID 141485126
2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
3-thiophen-2-ylsulfonylbutan-2-amine
CID 64645795
N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-2-sulfonamide
CID 75511278
5-thiophen-2-ylsulfonylpentan-2-amine
CID 64644611
ethane;thiophene-2-sulfonyl chloride
CID 91564390

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl thiophene-2-sulfonate?
The IUPAC name of 2-methylpropyl thiophene-2-sulfonate (CID 159006982) is 2-methylpropyl thiophene-2-sulfonate.
What is the SMILES notation for 2-methylpropyl thiophene-2-sulfonate?
The canonical SMILES for 2-methylpropyl thiophene-2-sulfonate is CC(C)COS(=O)(=O)c1cccs1.
What is the InChIKey of 2-methylpropyl thiophene-2-sulfonate?
The InChIKey is PZFRWXFACKFHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S2/c1-7(2)6-11-13(9,10)8-4-3-5-12-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-methylpropyl thiophene-2-sulfonate?
2-methylpropyl thiophene-2-sulfonate has a molecular weight of 220.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl thiophene-2-sulfonate is sourced from PubChem (CID 159006982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).