phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate

C17H19NO3S — CID 168514685

IUPACphenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2)cc1N1CCCC1
InChIInChI=1S/C17H19NO3S/c1-14-9-10-16(13-17(14)18-11-5-6-12-18)22(19,20)21-15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,11-12H2,1H3
InChIKeyBPEKPRSTTBSRRM-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.36
Rot. Bonds4

About phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate

phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate (PubChem CID 168514685) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate.

Molecular Properties

Compound Namephenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate
PubChem CID168514685
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namephenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2)cc1N1CCCC1
InChIInChI=1S/C17H19NO3S/c1-14-9-10-16(13-17(14)18-11-5-6-12-18)22(19,20)21-15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,11-12H2,1H3
InChIKeyBPEKPRSTTBSRRM-UHFFFAOYSA-N
XLogP3.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diphenyl 4-methylbenzene-1,3-disulfonate
CID 163451445
1-(4-methyl-3-pyrrolidin-1-ylphenyl)sulfonylpiperidine
CID 168512938
phenyl 9-methylcarbazole-3-sulfonate
CID 134956453
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate
CID 8725059
phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746551
N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
CID 66745265
1-(3-methyl-2-phenoxyphenyl)pyrrolidine
CID 168514130
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
1-[5-(chloromethyl)-2-methylphenyl]piperidine
CID 118084107
phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate
CID 22619808

Frequently Asked Questions

What is the IUPAC name of phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate?
The IUPAC name of phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate (CID 168514685) is phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate.
What is the SMILES notation for phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate?
The canonical SMILES for phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2)cc1N1CCCC1.
What is the InChIKey of phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate?
The InChIKey is BPEKPRSTTBSRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-14-9-10-16(13-17(14)18-11-5-6-12-18)22(19,20)21-15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,11-12H2,1H3.
What are the key properties of phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate?
phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate has a molecular weight of 317.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate is sourced from PubChem (CID 168514685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).