(5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate

C7H11NO3S — CID 173139254

IUPAC(5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1=CCCC(N)=C1
InChIInChI=1S/C7H11NO3S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h4-5H,2-3,8H2,1H3
InChIKeyRWBWWMNTLDFVIT-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.48
Rot. Bonds2

About (5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate

(5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate (PubChem CID 173139254) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is (5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate.

Molecular Properties

Compound Name(5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate
PubChem CID173139254
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name(5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1=CCCC(N)=C1
InChIInChI=1S/C7H11NO3S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h4-5H,2-3,8H2,1H3
InChIKeyRWBWWMNTLDFVIT-UHFFFAOYSA-N
XLogP0.48
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodocyclohexa-1,3-dien-1-amine
CID 163710281
(3-oxocyclohexen-1-yl) methanesulfonate
CID 12641942
5-aminocyclohexa-1,5-diene-1-carbonitrile
CID 89191379
(1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate
CID 59231675
1-fluoro-3-methylsulfonylcyclohexa-1,3-diene
CID 173007154
3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine
CID 138737890
[(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
CID 102574213
(6-aminonaphthalen-2-yl) methanesulfonate
CID 54353841
2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 141454070
1H-azepin-2-yl methanesulfonate
CID 162511151
(2-amino-1-methylimidazol-4-yl) methanesulfonate
CID 139530098
(7-bromo-2,3-dihydro-1H-indol-5-yl) methanesulfonate
CID 14522156

Frequently Asked Questions

What is the IUPAC name of (5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate?
The IUPAC name of (5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate (CID 173139254) is (5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate.
What is the SMILES notation for (5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate?
The canonical SMILES for (5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate is CS(=O)(=O)OC1=CCCC(N)=C1.
What is the InChIKey of (5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate?
The InChIKey is RWBWWMNTLDFVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h4-5H,2-3,8H2,1H3.
What are the key properties of (5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate?
(5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate has a molecular weight of 189.24 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminocyclohexa-1,5-dien-1-yl) methanesulfonate is sourced from PubChem (CID 173139254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).