2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid

C18H19ClO3S — CID 90887895

IUPAC2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@H](c2ccc(Cl)cc2)C2CC2)c1
InChIInChI=1S/C18H19ClO3S/c1-12-2-9-18(23(20,21)22)15(10-12)11-17(13-3-4-13)14-5-7-16(19)8-6-14/h2,5-10,13,17H,3-4,11H2,1H3,(H,20,21,22)/t17-/m0/s1
InChIKeyNPVURZFTFNZKSL-KRWDZBQOSA-N
MW350.87 g/mol
LogP4.63
Rot. Bonds5

About 2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid

2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid (PubChem CID 90887895) has the molecular formula C18H19ClO3S and a molecular weight of 350.87 g/mol. Its IUPAC name is 2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid
PubChem CID90887895
Molecular FormulaC18H19ClO3S
Molecular Weight350.87 g/mol
Exact Mass350.07
IUPAC Name2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@H](c2ccc(Cl)cc2)C2CC2)c1
InChIInChI=1S/C18H19ClO3S/c1-12-2-9-18(23(20,21)22)15(10-12)11-17(13-3-4-13)14-5-7-16(19)8-6-14/h2,5-10,13,17H,3-4,11H2,1H3,(H,20,21,22)/t17-/m0/s1
InChIKeyNPVURZFTFNZKSL-KRWDZBQOSA-N
XLogP4.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid (CID 90887895) is 2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C[C@H](c2ccc(Cl)cc2)C2CC2)c1.
What is the InChIKey of 2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid?
The InChIKey is NPVURZFTFNZKSL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19ClO3S/c1-12-2-9-18(23(20,21)22)15(10-12)11-17(13-3-4-13)14-5-7-16(19)8-6-14/h2,5-10,13,17H,3-4,11H2,1H3,(H,20,21,22)/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid?
2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid has a molecular weight of 350.87 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 90887895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).