[3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate

C18H21NO3S — CID 139510290

IUPAC[3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CC(c3ccc(C)c(C)c3)C2)cc1
InChIInChI=1S/C18H21NO3S/c1-13-4-8-18(9-5-13)23(20,21)22-19-11-17(12-19)16-7-6-14(2)15(3)10-16/h4-10,17H,11-12H2,1-3H3
InChIKeySRSCEXCPXXBMCX-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.33
Rot. Bonds4

About [3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate

[3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate (PubChem CID 139510290) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate
PubChem CID139510290
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CC(c3ccc(C)c(C)c3)C2)cc1
InChIInChI=1S/C18H21NO3S/c1-13-4-8-18(9-5-13)23(20,21)22-19-11-17(12-19)16-7-6-14(2)15(3)10-16/h4-10,17H,11-12H2,1-3H3
InChIKeySRSCEXCPXXBMCX-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
CID 57009447
(3-oxopiperidin-1-yl) 4-methylbenzenesulfonate
CID 87566244
[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
CID 129438810
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
(4-methylphenyl)sulfonyl sulfate
CID 23103740
2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid
CID 11273992
[4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate
CID 118022081
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
[2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate
CID 169410124
3-(3,4-dimethylphenyl)azetidine
CID 82280235
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87853838

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate (CID 139510290) is [3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2CC(c3ccc(C)c(C)c3)C2)cc1.
What is the InChIKey of [3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate?
The InChIKey is SRSCEXCPXXBMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13-4-8-18(9-5-13)23(20,21)22-19-11-17(12-19)16-7-6-14(2)15(3)10-16/h4-10,17H,11-12H2,1-3H3.
What are the key properties of [3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate?
[3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate has a molecular weight of 331.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139510290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).