4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol

C13H18O3S — CID 115047400

IUPAC4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol
SMILESCC(C)S(=O)(=O)CC1(c2ccc(O)cc2)CC1
InChIInChI=1S/C13H18O3S/c1-10(2)17(15,16)9-13(7-8-13)11-3-5-12(14)6-4-11/h3-6,10,14H,7-9H2,1-2H3
InChIKeyYCDORSNSOCZOKW-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.25
Rot. Bonds4

About 4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol

4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol (PubChem CID 115047400) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol.

Molecular Properties

Compound Name4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol
PubChem CID115047400
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol
SMILESCC(C)S(=O)(=O)CC1(c2ccc(O)cc2)CC1
InChIInChI=1S/C13H18O3S/c1-10(2)17(15,16)9-13(7-8-13)11-3-5-12(14)6-4-11/h3-6,10,14H,7-9H2,1-2H3
InChIKeyYCDORSNSOCZOKW-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol?
The IUPAC name of 4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol (CID 115047400) is 4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol.
What is the SMILES notation for 4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol?
The canonical SMILES for 4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol is CC(C)S(=O)(=O)CC1(c2ccc(O)cc2)CC1.
What is the InChIKey of 4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol?
The InChIKey is YCDORSNSOCZOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(2)17(15,16)9-13(7-8-13)11-3-5-12(14)6-4-11/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of 4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol?
4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol has a molecular weight of 254.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(propan-2-ylsulfonylmethyl)cyclopropyl]phenol is sourced from PubChem (CID 115047400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).