1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide

C14H16BrClNO2S+ — CID 126960392

IUPAC1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide
SMILESBr.CS(=O)(=O)Cc1cc[n+](Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H15ClNO2S.BrH/c1-19(17,18)11-13-6-8-16(9-7-13)10-12-2-4-14(15)5-3-12;/h2-9H,10-11H2,1H3;1H/q+1;
InChIKeyGOTVHUJCMNJCGZ-UHFFFAOYSA-N
MW377.71 g/mol
LogP2.80
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide

1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide (PubChem CID 126960392) has the molecular formula C14H16BrClNO2S+ and a molecular weight of 377.71 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide
PubChem CID126960392
Molecular FormulaC14H16BrClNO2S+
Molecular Weight377.71 g/mol
Exact Mass375.98
IUPAC Name1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide
SMILESBr.CS(=O)(=O)Cc1cc[n+](Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H15ClNO2S.BrH/c1-19(17,18)11-13-6-8-16(9-7-13)10-12-2-4-14(15)5-3-12;/h2-9H,10-11H2,1H3;1H/q+1;
InChIKeyGOTVHUJCMNJCGZ-UHFFFAOYSA-N
XLogP2.80
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.71
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide
CID 71342801
(4-chlorophenyl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 18779913
N'-(4-chlorobenzoyl)-4-(methylsulfonylmethyl)benzohydrazide
CID 9442397
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128
4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 20519245
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 8751478
N-[(4-chlorophenyl)methyl]-N-methyl-4-(methylsulfonylmethyl)benzamide
CID 31987355
(4-chlorophenyl)methanesulfonic acid
CID 13354140
[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride
CID 23035050
sodium (4-chlorophenyl)methanesulfonate
CID 23691083
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide (CID 126960392) is 1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide is Br.CS(=O)(=O)Cc1cc[n+](Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide?
The InChIKey is GOTVHUJCMNJCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClNO2S.BrH/c1-19(17,18)11-13-6-8-16(9-7-13)10-12-2-4-14(15)5-3-12;/h2-9H,10-11H2,1H3;1H/q+1;.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide?
1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide has a molecular weight of 377.71 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide is sourced from PubChem (CID 126960392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).