phenyl 1-propan-2-ylnaphthalene-2-sulfonate

C19H18O3S — CID 10853585

IUPACphenyl 1-propan-2-ylnaphthalene-2-sulfonate
SMILESCC(C)c1c(S(=O)(=O)Oc2ccccc2)ccc2ccccc12
InChIInChI=1S/C19H18O3S/c1-14(2)19-17-11-7-6-8-15(17)12-13-18(19)23(20,21)22-16-9-4-3-5-10-16/h3-14H,1-2H3
InChIKeyFCPPMNATXWWGHU-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.73
Rot. Bonds4

About phenyl 1-propan-2-ylnaphthalene-2-sulfonate

phenyl 1-propan-2-ylnaphthalene-2-sulfonate (PubChem CID 10853585) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is phenyl 1-propan-2-ylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namephenyl 1-propan-2-ylnaphthalene-2-sulfonate
PubChem CID10853585
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Namephenyl 1-propan-2-ylnaphthalene-2-sulfonate
SMILESCC(C)c1c(S(=O)(=O)Oc2ccccc2)ccc2ccccc12
InChIInChI=1S/C19H18O3S/c1-14(2)19-17-11-7-6-8-15(17)12-13-18(19)23(20,21)22-16-9-4-3-5-10-16/h3-14H,1-2H3
InChIKeyFCPPMNATXWWGHU-UHFFFAOYSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl 1-propan-2-ylnaphthalene-2-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

phenyl 1-hydroxynaphthalene-2-sulfonate
CID 56636181
1-(1-propan-2-ylnaphthalen-2-yl)sulfonylpyrrolidine
CID 10542485
[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
1,2-di(propan-2-yl)naphthalene;hydrogen peroxide
CID 19002409
phenyl 2,3-diethylbenzenesulfonate
CID 154521454
[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate
CID 19763288
2-methoxy-1-(2-propan-2-ylsulfonylnaphthalen-1-yl)naphthalene
CID 10408078
azane;1,2-di(propan-2-yl)naphthalene
CID 172719874
ethane;2-methyl-1-propan-2-ylnaphthalene
CID 144871891
phenyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 598567
4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid
CID 142649275
1-(diphenoxymethyl)-2-methoxynaphthalene
CID 140773856

Frequently Asked Questions

What is the IUPAC name of phenyl 1-propan-2-ylnaphthalene-2-sulfonate?
The IUPAC name of phenyl 1-propan-2-ylnaphthalene-2-sulfonate (CID 10853585) is phenyl 1-propan-2-ylnaphthalene-2-sulfonate.
What is the SMILES notation for phenyl 1-propan-2-ylnaphthalene-2-sulfonate?
The canonical SMILES for phenyl 1-propan-2-ylnaphthalene-2-sulfonate is CC(C)c1c(S(=O)(=O)Oc2ccccc2)ccc2ccccc12.
What is the InChIKey of phenyl 1-propan-2-ylnaphthalene-2-sulfonate?
The InChIKey is FCPPMNATXWWGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-14(2)19-17-11-7-6-8-15(17)12-13-18(19)23(20,21)22-16-9-4-3-5-10-16/h3-14H,1-2H3.
What are the key properties of phenyl 1-propan-2-ylnaphthalene-2-sulfonate?
phenyl 1-propan-2-ylnaphthalene-2-sulfonate has a molecular weight of 326.42 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-propan-2-ylnaphthalene-2-sulfonate is sourced from PubChem (CID 10853585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).