4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine

C17H21NO3S2 — CID 174996275

IUPAC4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine
SMILESC1CCNC1.Cc1ccc(S(=O)(=O)O)cc1Sc1ccccc1
InChIInChI=1S/C13H12O3S2.C4H9N/c1-10-7-8-12(18(14,15)16)9-13(10)17-11-5-3-2-4-6-11;1-2-4-5-3-1/h2-9H,1H3,(H,14,15,16);5H,1-4H2
InChIKeyCGRJIQYRABEDRL-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.76
Rot. Bonds3

About 4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine

4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine (PubChem CID 174996275) has the molecular formula C17H21NO3S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine.

Molecular Properties

Compound Name4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine
PubChem CID174996275
Molecular FormulaC17H21NO3S2
Molecular Weight351.49 g/mol
Exact Mass351.10
IUPAC Name4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine
SMILESC1CCNC1.Cc1ccc(S(=O)(=O)O)cc1Sc1ccccc1
InChIInChI=1S/C13H12O3S2.C4H9N/c1-10-7-8-12(18(14,15)16)9-13(10)17-11-5-3-2-4-6-11;1-2-4-5-3-1/h2-9H,1H3,(H,14,15,16);5H,1-4H2
InChIKeyCGRJIQYRABEDRL-UHFFFAOYSA-N
XLogP3.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene
CID 175289331
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid
CID 142717741
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3-diphenylphosphanyl-4-methylbenzenesulfonic acid
CID 57230393
disodium;hydride;4-methyl-3-phenylphosphanylbenzenesulfonic acid
CID 174769808
benzene;4-methylbenzenesulfonic acid
CID 22637252
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
3-(1-fluoroethyl)-4-methylbenzenesulfonic acid
CID 87154520
tricalcium;benzenesulfonic acid;hydride
CID 173198982
benzenesulfonic acid
CID 87196622

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine?
The IUPAC name of 4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine (CID 174996275) is 4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine.
What is the SMILES notation for 4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine?
The canonical SMILES for 4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine is C1CCNC1.Cc1ccc(S(=O)(=O)O)cc1Sc1ccccc1.
What is the InChIKey of 4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine?
The InChIKey is CGRJIQYRABEDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S2.C4H9N/c1-10-7-8-12(18(14,15)16)9-13(10)17-11-5-3-2-4-6-11;1-2-4-5-3-1/h2-9H,1H3,(H,14,15,16);5H,1-4H2.
What are the key properties of 4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine?
4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine has a molecular weight of 351.49 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine is sourced from PubChem (CID 174996275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).