2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol

C13H19ClO3S — CID 105425093

IUPAC2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol
SMILESCC(C)S(=O)(=O)c1ccc(C(C)(C)CO)cc1Cl
InChIInChI=1S/C13H19ClO3S/c1-9(2)18(16,17)12-6-5-10(7-11(12)14)13(3,4)8-15/h5-7,9,15H,8H2,1-4H3
InChIKeyDICVDYYGFGKJCQ-UHFFFAOYSA-N
MW290.81 g/mol
LogP2.79
Rot. Bonds4

About 2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol

2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol (PubChem CID 105425093) has the molecular formula C13H19ClO3S and a molecular weight of 290.81 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol
PubChem CID105425093
Molecular FormulaC13H19ClO3S
Molecular Weight290.81 g/mol
Exact Mass290.07
IUPAC Name2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol
SMILESCC(C)S(=O)(=O)c1ccc(C(C)(C)CO)cc1Cl
InChIInChI=1S/C13H19ClO3S/c1-9(2)18(16,17)12-6-5-10(7-11(12)14)13(3,4)8-15/h5-7,9,15H,8H2,1-4H3
InChIKeyDICVDYYGFGKJCQ-UHFFFAOYSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.81
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol?
The IUPAC name of 2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol (CID 105425093) is 2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol is CC(C)S(=O)(=O)c1ccc(C(C)(C)CO)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol?
The InChIKey is DICVDYYGFGKJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3S/c1-9(2)18(16,17)12-6-5-10(7-11(12)14)13(3,4)8-15/h5-7,9,15H,8H2,1-4H3.
What are the key properties of 2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol?
2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol has a molecular weight of 290.81 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-ylsulfonylphenyl)-2-methylpropan-1-ol is sourced from PubChem (CID 105425093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).