[benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid

C15H12F3NO4S — CID 68646210

IUPAC[benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESO=C(O)NC(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12F3NO4S/c16-15(17,18)12-9-5-4-8-11(12)13(19-14(20)21)24(22,23)10-6-2-1-3-7-10/h1-9,13,19H,(H,20,21)
InChIKeyJFRBETJFSJBEGD-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.45
Rot. Bonds4

About [benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid

[benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid (PubChem CID 68646210) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is [benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid.

Molecular Properties

Compound Name[benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid
PubChem CID68646210
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name[benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESO=C(O)NC(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12F3NO4S/c16-15(17,18)12-9-5-4-8-11(12)13(19-14(20)21)24(22,23)10-6-2-1-3-7-10/h1-9,13,19H,(H,20,21)
InChIKeyJFRBETJFSJBEGD-UHFFFAOYSA-N
XLogP3.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]ethyl]azanium
CID 9167976
[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 68646824
[2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 68646243
[1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 69024985
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 103574093
(2R)-2-(methylamino)-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 93280066
(2R)-2-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 9168030
(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167716256
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
N-[methylsulfonyl-[2-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide
CID 140931341

Frequently Asked Questions

What is the IUPAC name of [benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid?
The IUPAC name of [benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid (CID 68646210) is [benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid.
What is the SMILES notation for [benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid?
The canonical SMILES for [benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid is O=C(O)NC(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid?
The InChIKey is JFRBETJFSJBEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c16-15(17,18)12-9-5-4-8-11(12)13(19-14(20)21)24(22,23)10-6-2-1-3-7-10/h1-9,13,19H,(H,20,21).
What are the key properties of [benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid?
[benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid has a molecular weight of 359.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 68646210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).