(4-hexadecylphenyl) sulfamate

C22H39NO3S — CID 10596981

IUPAC(4-hexadecylphenyl) sulfamate
SMILESCCCCCCCCCCCCCCCCc1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C22H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)26-27(23,24)25/h17-20H,2-16H2,1H3,(H2,23,24,25)
InChIKeyPKTJGAMGIVDHHA-UHFFFAOYSA-N
MW397.63 g/mol
LogP6.29
Rot. Bonds17

About (4-hexadecylphenyl) sulfamate

(4-hexadecylphenyl) sulfamate (PubChem CID 10596981) has the molecular formula C22H39NO3S and a molecular weight of 397.63 g/mol. Its IUPAC name is (4-hexadecylphenyl) sulfamate.

Molecular Properties

Compound Name(4-hexadecylphenyl) sulfamate
PubChem CID10596981
Molecular FormulaC22H39NO3S
Molecular Weight397.63 g/mol
Exact Mass397.27
IUPAC Name(4-hexadecylphenyl) sulfamate
SMILESCCCCCCCCCCCCCCCCc1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C22H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)26-27(23,24)25/h17-20H,2-16H2,1H3,(H2,23,24,25)
InChIKeyPKTJGAMGIVDHHA-UHFFFAOYSA-N
XLogP6.29
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-pentylphenyl) sulfate
CID 69378529
(4-nonylphenyl) hydrogen sulfate
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(4-dodecoxyphenyl) sulfamate
CID 22892934
sodium;hydride;(4-nonylphenyl) propane-1-sulfonate
CID 175247982
4-nonylbenzenesulfonamide
CID 19845394
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
(4-butylphenyl) sulfate
CID 59815367
[4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate
CID 10027293
(4-octylphenoxy)-oxophosphanium
CID 123939155
1-butyl-4-nonylbenzene
CID 59545302
5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid
CID 101291834
CID 59959489
CID 59959489

Frequently Asked Questions

What is the IUPAC name of (4-hexadecylphenyl) sulfamate?
The IUPAC name of (4-hexadecylphenyl) sulfamate (CID 10596981) is (4-hexadecylphenyl) sulfamate.
What is the SMILES notation for (4-hexadecylphenyl) sulfamate?
The canonical SMILES for (4-hexadecylphenyl) sulfamate is CCCCCCCCCCCCCCCCc1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of (4-hexadecylphenyl) sulfamate?
The InChIKey is PKTJGAMGIVDHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)26-27(23,24)25/h17-20H,2-16H2,1H3,(H2,23,24,25).
What are the key properties of (4-hexadecylphenyl) sulfamate?
(4-hexadecylphenyl) sulfamate has a molecular weight of 397.63 g/mol, XLogP of 6.29, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecylphenyl) sulfamate is sourced from PubChem (CID 10596981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).