1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate

C18H25N2O4S2- — CID 135379424

IUPAC1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate
SMILESCCc1ccc(S(=O)(=O)C(=[N+]=[N-])C2(S(=O)[O-])CCCC2)c(CC)c1CC
InChIInChI=1S/C18H26N2O4S2/c1-4-13-9-10-16(15(6-3)14(13)5-2)26(23,24)17(20-19)18(25(21)22)11-7-8-12-18/h9-10H,4-8,11-12H2,1-3H3,(H,21,22)/p-1
InChIKeyYWPLMKWNMAJRBQ-UHFFFAOYSA-M
MW397.54 g/mol
LogP2.97
Rot. Bonds6

About 1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate

1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate (PubChem CID 135379424) has the molecular formula C18H25N2O4S2- and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate.

Molecular Properties

Compound Name1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate
PubChem CID135379424
Molecular FormulaC18H25N2O4S2-
Molecular Weight397.54 g/mol
Exact Mass397.13
IUPAC Name1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate
SMILESCCc1ccc(S(=O)(=O)C(=[N+]=[N-])C2(S(=O)[O-])CCCC2)c(CC)c1CC
InChIInChI=1S/C18H26N2O4S2/c1-4-13-9-10-16(15(6-3)14(13)5-2)26(23,24)17(20-19)18(25(21)22)11-7-8-12-18/h9-10H,4-8,11-12H2,1-3H3,(H,21,22)/p-1
InChIKeyYWPLMKWNMAJRBQ-UHFFFAOYSA-M
XLogP2.97
TPSA110.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[diazo(ethylsulfonyl)methyl]cyclohexane-1-sulfinate
CID 174418062
1-cyclopentylsulfonyl-2,3,4-triethylbenzene
CID 150568568
trihydroxy-(2,3,4-triethylphenyl)phosphanium
CID 172689014
CID 151517165
CID 151517165
potassium 5,6-diethylnaphthalene-1-sulfonate
CID 101322426
2,3,6-triethylaniline
CID 21412862
2,3-bis[(2,3,4-triethylphenyl)methyl]phenol
CID 67181329
1,2-diethyl-3,4-dimethylbenzene
CID 590292
aziridine;1,2-diethylnaphthalene
CID 88846211
1,2-diethyl-3-methylsulfonylbenzene
CID 19834656
1-carbamoylcyclobutane-1-sulfinate
CID 175151573
2-ethylbenzene-1,4-disulfonic acid
CID 57045221

Frequently Asked Questions

What is the IUPAC name of 1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate?
The IUPAC name of 1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate (CID 135379424) is 1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate.
What is the SMILES notation for 1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate?
The canonical SMILES for 1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate is CCc1ccc(S(=O)(=O)C(=[N+]=[N-])C2(S(=O)[O-])CCCC2)c(CC)c1CC.
What is the InChIKey of 1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate?
The InChIKey is YWPLMKWNMAJRBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26N2O4S2/c1-4-13-9-10-16(15(6-3)14(13)5-2)26(23,24)17(20-19)18(25(21)22)11-7-8-12-18/h9-10H,4-8,11-12H2,1-3H3,(H,21,22)/p-1.
What are the key properties of 1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate?
1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate has a molecular weight of 397.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo-(2,3,4-triethylphenyl)sulfonylmethyl]cyclopentane-1-sulfinate is sourced from PubChem (CID 135379424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).