[4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate

C18H25F3NO6S3+ — CID 140753253

IUPAC[4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)OC1CCC(Oc2ccc([S+]3CCCCC3)cc2)CC1
InChIInChI=1S/C18H25F3NO6S3/c19-18(20,21)30(23,24)22-31(25,26)28-16-6-4-14(5-7-16)27-15-8-10-17(11-9-15)29-12-2-1-3-13-29/h8-11,14,16,22H,1-7,12-13H2/q+1
InChIKeyXRWDCBTZYBBZMC-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.24
Rot. Bonds7

About [4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate

[4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 140753253) has the molecular formula C18H25F3NO6S3+ and a molecular weight of 504.59 g/mol. Its IUPAC name is [4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

Compound Name[4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate
PubChem CID140753253
Molecular FormulaC18H25F3NO6S3+
Molecular Weight504.59 g/mol
Exact Mass504.08
IUPAC Name[4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)OC1CCC(Oc2ccc([S+]3CCCCC3)cc2)CC1
InChIInChI=1S/C18H25F3NO6S3/c19-18(20,21)30(23,24)22-31(25,26)28-16-6-4-14(5-7-16)27-15-8-10-17(11-9-15)29-12-2-1-3-13-29/h8-11,14,16,22H,1-7,12-13H2/q+1
InChIKeyXRWDCBTZYBBZMC-UHFFFAOYSA-N
XLogP3.24
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate?
The IUPAC name of [4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate (CID 140753253) is [4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate.
What is the SMILES notation for [4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate?
The canonical SMILES for [4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate is O=S(=O)(NS(=O)(=O)C(F)(F)F)OC1CCC(Oc2ccc([S+]3CCCCC3)cc2)CC1.
What is the InChIKey of [4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate?
The InChIKey is XRWDCBTZYBBZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3NO6S3/c19-18(20,21)30(23,24)22-31(25,26)28-16-6-4-14(5-7-16)27-15-8-10-17(11-9-15)29-12-2-1-3-13-29/h8-11,14,16,22H,1-7,12-13H2/q+1.
What are the key properties of [4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate?
[4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 504.59 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 140753253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).