5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol

C13H15NO4S — CID 117451499

IUPAC5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol
SMILESCS(=O)(=O)c1ccc(C2(N=C=O)CCCC2)cc1O
InChIInChI=1S/C13H15NO4S/c1-19(17,18)12-5-4-10(8-11(12)16)13(14-9-15)6-2-3-7-13/h4-5,8,16H,2-3,6-7H2,1H3
InChIKeyRXKAEEFFNDTCCG-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.90
Rot. Bonds3

About 5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol

5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol (PubChem CID 117451499) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol.

Molecular Properties

Compound Name5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol
PubChem CID117451499
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol
SMILESCS(=O)(=O)c1ccc(C2(N=C=O)CCCC2)cc1O
InChIInChI=1S/C13H15NO4S/c1-19(17,18)12-5-4-10(8-11(12)16)13(14-9-15)6-2-3-7-13/h4-5,8,16H,2-3,6-7H2,1H3
InChIKeyRXKAEEFFNDTCCG-UHFFFAOYSA-N
XLogP1.90
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
CID 117479040
4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene
CID 117455583
2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol
CID 117421472
4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
CID 117482713
2-amino-4-(1-isocyanatocyclobutyl)phenol
CID 117113035
1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene
CID 117485456
1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene
CID 117113050
5-[1-(aminomethyl)cyclobutyl]-2-methylsulfonylphenol
CID 117391532
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol?
The IUPAC name of 5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol (CID 117451499) is 5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol.
What is the SMILES notation for 5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol?
The canonical SMILES for 5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol is CS(=O)(=O)c1ccc(C2(N=C=O)CCCC2)cc1O.
What is the InChIKey of 5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol?
The InChIKey is RXKAEEFFNDTCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-19(17,18)12-5-4-10(8-11(12)16)13(14-9-15)6-2-3-7-13/h4-5,8,16H,2-3,6-7H2,1H3.
What are the key properties of 5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol?
5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol has a molecular weight of 281.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol is sourced from PubChem (CID 117451499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).