(3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate

C91H150N6O24S6 — CID 161324099

IUPAC(3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate
SMILESCC(=O)Cc1ccc(OS(=O)(=O)N(C)C)cc1.CCCCCCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.CCCCCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.CCCCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.CCCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.CCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H31NO4S.C17H29NO4S.C16H27NO4S.C15H25NO4S.C14H23NO4S.C11H15NO4S/c1-4-5-6-7-8-9-10-11-15-22-17-13-12-14-18(16-17)23-24(20,21)19(2)3;1-4-5-6-7-8-9-10-14-21-16-12-11-13-17(15-16)22-23(19,20)18(2)3;1-4-5-6-7-8-9-13-20-15-11-10-12-16(14-15)21-22(18,19)17(2)3;1-4-5-6-7-8-12-19-14-10-9-11-15(13-14)20-21(17,18)16(2)3;1-4-5-6-7-11-18-13-9-8-10-14(12-13)19-20(16,17)15(2)3;1-9(13)8-10-4-6-11(7-5-10)16-17(14,15)12(2)3/h12-14,16H,4-11,15H2,1-3H3;11-13,15H,4-10,14H2,1-3H3;10-12,14H,4-9,13H2,1-3H3;9-11,13H,4-8,12H2,1-3H3;8-10,12H,4-7,11H2,1-3H3;4-7H,8H2,1-3H3
InChIKeyVKNNTLKQAHYSLC-UHFFFAOYSA-N
MW1904.62 g/mol
LogP19.06
Rot. Bonds60

About (3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate

(3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate (PubChem CID 161324099) has the molecular formula C91H150N6O24S6 and a molecular weight of 1904.62 g/mol. Its IUPAC name is (3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name(3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate
PubChem CID161324099
Molecular FormulaC91H150N6O24S6
Molecular Weight1904.62 g/mol
Exact Mass1902.90
IUPAC Name(3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate
SMILESCC(=O)Cc1ccc(OS(=O)(=O)N(C)C)cc1.CCCCCCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.CCCCCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.CCCCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.CCCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.CCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H31NO4S.C17H29NO4S.C16H27NO4S.C15H25NO4S.C14H23NO4S.C11H15NO4S/c1-4-5-6-7-8-9-10-11-15-22-17-13-12-14-18(16-17)23-24(20,21)19(2)3;1-4-5-6-7-8-9-10-14-21-16-12-11-13-17(15-16)22-23(19,20)18(2)3;1-4-5-6-7-8-9-13-20-15-11-10-12-16(14-15)21-22(18,19)17(2)3;1-4-5-6-7-8-12-19-14-10-9-11-15(13-14)20-21(17,18)16(2)3;1-4-5-6-7-11-18-13-9-8-10-14(12-13)19-20(16,17)15(2)3;1-9(13)8-10-4-6-11(7-5-10)16-17(14,15)12(2)3/h12-14,16H,4-11,15H2,1-3H3;11-13,15H,4-10,14H2,1-3H3;10-12,14H,4-9,13H2,1-3H3;9-11,13H,4-8,12H2,1-3H3;8-10,12H,4-7,11H2,1-3H3;4-7H,8H2,1-3H3
InChIKeyVKNNTLKQAHYSLC-UHFFFAOYSA-N
XLogP19.06
TPSA342.88 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds60
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.62
LogP ≤ 519.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate?
The IUPAC name of (3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate (CID 161324099) is (3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate.
What is the SMILES notation for (3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate?
The canonical SMILES for (3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate is CC(=O)Cc1ccc(OS(=O)(=O)N(C)C)cc1.CCCCCCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.CCCCCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.CCCCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.CCCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.CCCCCCOc1cccc(OS(=O)(=O)N(C)C)c1.
What is the InChIKey of (3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate?
The InChIKey is VKNNTLKQAHYSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4S.C17H29NO4S.C16H27NO4S.C15H25NO4S.C14H23NO4S.C11H15NO4S/c1-4-5-6-7-8-9-10-11-15-22-17-13-12-14-18(16-17)23-24(20,21)19(2)3;1-4-5-6-7-8-9-10-14-21-16-12-11-13-17(15-16)22-23(19,20)18(2)3;1-4-5-6-7-8-9-13-20-15-11-10-12-16(14-15)21-22(18,19)17(2)3;1-4-5-6-7-8-12-19-14-10-9-11-15(13-14)20-21(17,18)16(2)3;1-4-5-6-7-11-18-13-9-8-10-14(12-13)19-20(16,17)15(2)3;1-9(13)8-10-4-6-11(7-5-10)16-17(14,15)12(2)3/h12-14,16H,4-11,15H2,1-3H3;11-13,15H,4-10,14H2,1-3H3;10-12,14H,4-9,13H2,1-3H3;9-11,13H,4-8,12H2,1-3H3;8-10,12H,4-7,11H2,1-3H3;4-7H,8H2,1-3H3.
What are the key properties of (3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate?
(3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate has a molecular weight of 1904.62 g/mol, XLogP of 19.06, 60 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3-decoxyphenyl) N,N-dimethylsulfamate;(3-heptoxyphenyl) N,N-dimethylsulfamate;(3-hexoxyphenyl) N,N-dimethylsulfamate;(3-nonoxyphenyl) N,N-dimethylsulfamate;(3-octoxyphenyl) N,N-dimethylsulfamate;[4-(2-oxopropyl)phenyl] N,N-dimethylsulfamate is sourced from PubChem (CID 161324099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).