(4-hexoxyphenyl) N,N-dimethylsulfamate

C14H23NO4S — CID 22892949

IUPAC(4-hexoxyphenyl) N,N-dimethylsulfamate
SMILESCCCCCCOc1ccc(OS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C14H23NO4S/c1-4-5-6-7-12-18-13-8-10-14(11-9-13)19-20(16,17)15(2)3/h8-11H,4-7,12H2,1-3H3
InChIKeyIQBLWRMJHCTTEQ-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.83
Rot. Bonds9

About (4-hexoxyphenyl) N,N-dimethylsulfamate

(4-hexoxyphenyl) N,N-dimethylsulfamate (PubChem CID 22892949) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is (4-hexoxyphenyl) N,N-dimethylsulfamate.

Molecular Properties

Compound Name(4-hexoxyphenyl) N,N-dimethylsulfamate
PubChem CID22892949
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name(4-hexoxyphenyl) N,N-dimethylsulfamate
SMILESCCCCCCOc1ccc(OS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C14H23NO4S/c1-4-5-6-7-12-18-13-8-10-14(11-9-13)19-20(16,17)15(2)3/h8-11H,4-7,12H2,1-3H3
InChIKeyIQBLWRMJHCTTEQ-UHFFFAOYSA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-nonoxyphenyl) N,N-dimethylsulfamate
CID 22892920
(4-octoxyphenyl) methanesulfonate
CID 174582509
(4-dodecoxyphenyl) sulfamate
CID 22892934
(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
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-dipentoxybenzene
CID 18314717
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
4-hexoxy-N,N-dimethylaniline
CID 19782341
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
sodium 4-undecoxybenzenesulfonate
CID 139816425
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189

Frequently Asked Questions

What is the IUPAC name of (4-hexoxyphenyl) N,N-dimethylsulfamate?
The IUPAC name of (4-hexoxyphenyl) N,N-dimethylsulfamate (CID 22892949) is (4-hexoxyphenyl) N,N-dimethylsulfamate.
What is the SMILES notation for (4-hexoxyphenyl) N,N-dimethylsulfamate?
The canonical SMILES for (4-hexoxyphenyl) N,N-dimethylsulfamate is CCCCCCOc1ccc(OS(=O)(=O)N(C)C)cc1.
What is the InChIKey of (4-hexoxyphenyl) N,N-dimethylsulfamate?
The InChIKey is IQBLWRMJHCTTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-4-5-6-7-12-18-13-8-10-14(11-9-13)19-20(16,17)15(2)3/h8-11H,4-7,12H2,1-3H3.
What are the key properties of (4-hexoxyphenyl) N,N-dimethylsulfamate?
(4-hexoxyphenyl) N,N-dimethylsulfamate has a molecular weight of 301.41 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxyphenyl) N,N-dimethylsulfamate is sourced from PubChem (CID 22892949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).