(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene

C13H14O3S — CID 10999464

IUPAC(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene
SMILESCOC1C=CC=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H14O3S/c1-16-11-6-5-9-13(10-11)17(14,15)12-7-3-2-4-8-12/h2-9,11H,10H2,1H3
InChIKeyHXROKSQHQGFUSV-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.32
Rot. Bonds3

About (5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene

(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene (PubChem CID 10999464) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is (5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene.

Molecular Properties

Compound Name(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene
PubChem CID10999464
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene
SMILESCOC1C=CC=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H14O3S/c1-16-11-6-5-9-13(10-11)17(14,15)12-7-3-2-4-8-12/h2-9,11H,10H2,1H3
InChIKeyHXROKSQHQGFUSV-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-(Phenylsulfonyl)ethyl)oxirane
CID 11356304
2-[(Phenylsulfonyl)methyl]oxirane
CID 11356071
2-Ethoxyethylsulfonylbenzene
CID 44377531
2-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
1-(Benzenesulfonyl)propan-2-ol
CID 547258
Benzene, [(2-methoxyethenyl)sulfonyl]-, (E)-
CID 5367013
4-(Benzenesulfonyl)-2,3-dihydrofuran
CID 10899873
2-Prop-2-enoxyprop-2-enylsulfonylbenzene
CID 12808968
(4-Ethoxycyclohexen-1-yl)sulfonylbenzene
CID 13897760
3-(benzenesulfonyl)-5-chloro-2-methyl-4H-pyran
CID 85991559
Methoxyvinyl phenyl sulfone
CID 555277

Frequently Asked Questions

What is the IUPAC name of (5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene?
The IUPAC name of (5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene (CID 10999464) is (5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene.
What is the SMILES notation for (5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene?
The canonical SMILES for (5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene is COC1C=CC=C(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene?
The InChIKey is HXROKSQHQGFUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-16-11-6-5-9-13(10-11)17(14,15)12-7-3-2-4-8-12/h2-9,11H,10H2,1H3.
What are the key properties of (5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene?
(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene has a molecular weight of 250.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene is sourced from PubChem (CID 10999464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).