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CRJUOWWINLUIRE-UHFFFAOYSA-N

C13H10F3NO3S — CID 15541181

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-[4-(trifluoromethyl)phenyl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20-21(17,18)19/h1-8H,(H2,17,18,19)
InChIKeyCRJUOWWINLUIRE-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.95
Rot. Bonds3

About CRJUOWWINLUIRE-UHFFFAOYSA-N

CRJUOWWINLUIRE-UHFFFAOYSA-N (PubChem CID 15541181) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is [4-[4-(trifluoromethyl)phenyl]phenyl] sulfamate.

Molecular Properties

Compound NameCRJUOWWINLUIRE-UHFFFAOYSA-N
PubChem CID15541181
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name[4-[4-(trifluoromethyl)phenyl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20-21(17,18)19/h1-8H,(H2,17,18,19)
InChIKeyCRJUOWWINLUIRE-UHFFFAOYSA-N
XLogP2.95
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CRJUOWWINLUIRE-UHFFFAOYSA-N?
The IUPAC name of CRJUOWWINLUIRE-UHFFFAOYSA-N (CID 15541181) is [4-[4-(trifluoromethyl)phenyl]phenyl] sulfamate.
What is the SMILES notation for CRJUOWWINLUIRE-UHFFFAOYSA-N?
The canonical SMILES for CRJUOWWINLUIRE-UHFFFAOYSA-N is NS(=O)(=O)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of CRJUOWWINLUIRE-UHFFFAOYSA-N?
The InChIKey is CRJUOWWINLUIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c14-13(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20-21(17,18)19/h1-8H,(H2,17,18,19).
What are the key properties of CRJUOWWINLUIRE-UHFFFAOYSA-N?
CRJUOWWINLUIRE-UHFFFAOYSA-N has a molecular weight of 317.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CRJUOWWINLUIRE-UHFFFAOYSA-N is sourced from PubChem (CID 15541181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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