[3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate

C18H17BrO3S — CID 102469892

IUPAC[3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(=Cc3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C18H17BrO3S/c1-13-2-8-18(9-3-13)23(20,21)22-17-11-15(12-17)10-14-4-6-16(19)7-5-14/h2-10,17H,11-12H2,1H3/b15-10-
InChIKeyQHFZBEOWSAQISN-GDNBJRDFSA-N
MW393.30 g/mol
LogP4.71
Rot. Bonds4

About [3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate

[3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate (PubChem CID 102469892) has the molecular formula C18H17BrO3S and a molecular weight of 393.30 g/mol. Its IUPAC name is [3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate
PubChem CID102469892
Molecular FormulaC18H17BrO3S
Molecular Weight393.30 g/mol
Exact Mass392.01
IUPAC Name[3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(=Cc3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C18H17BrO3S/c1-13-2-8-18(9-3-13)23(20,21)22-17-11-15(12-17)10-14-4-6-16(19)7-5-14/h2-10,17H,11-12H2,1H3/b15-10-
InChIKeyQHFZBEOWSAQISN-GDNBJRDFSA-N
XLogP4.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
1-bromo-4-[(3-methylcyclobutylidene)methyl]benzene
CID 130375540
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate
CID 72756933
(4-methylphenyl)sulfonyl sulfate
CID 23103740
(5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate
CID 15637819
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
CID 89203015
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate (CID 102469892) is [3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC(=Cc3ccc(Br)cc3)C2)cc1.
What is the InChIKey of [3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate?
The InChIKey is QHFZBEOWSAQISN-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H17BrO3S/c1-13-2-8-18(9-3-13)23(20,21)22-17-11-15(12-17)10-14-4-6-16(19)7-5-14/h2-10,17H,11-12H2,1H3/b15-10-.
What are the key properties of [3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate?
[3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate has a molecular weight of 393.30 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102469892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).