carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene

C17H21F3O6S — CID 90107384

IUPACcarbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESO=C(O)O.O=S(=O)(c1ccccc1C(F)(F)F)[C@H]1CC[C@H](OC2CCC2)C1
InChIInChI=1S/C16H19F3O3S.CH2O3/c17-16(18,19)14-6-1-2-7-15(14)23(20,21)13-9-8-12(10-13)22-11-4-3-5-11;2-1(3)4/h1-2,6-7,11-13H,3-5,8-10H2;(H2,2,3,4)/t12-,13-;/m0./s1
InChIKeyAHTAOMBOGBEPNV-QNTKWALQSA-N
MW410.41 g/mol
LogP4.19
Rot. Bonds4

About carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene

carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene (PubChem CID 90107384) has the molecular formula C17H21F3O6S and a molecular weight of 410.41 g/mol. Its IUPAC name is carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Namecarbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
PubChem CID90107384
Molecular FormulaC17H21F3O6S
Molecular Weight410.41 g/mol
Exact Mass410.10
IUPAC Namecarbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESO=C(O)O.O=S(=O)(c1ccccc1C(F)(F)F)[C@H]1CC[C@H](OC2CCC2)C1
InChIInChI=1S/C16H19F3O3S.CH2O3/c17-16(18,19)14-6-1-2-7-15(14)23(20,21)13-9-8-12(10-13)22-11-4-3-5-11;2-1(3)4/h1-2,6-7,11-13H,3-5,8-10H2;(H2,2,3,4)/t12-,13-;/m0./s1
InChIKeyAHTAOMBOGBEPNV-QNTKWALQSA-N
XLogP4.19
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene (CID 90107384) is carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene is O=C(O)O.O=S(=O)(c1ccccc1C(F)(F)F)[C@H]1CC[C@H](OC2CCC2)C1.
What is the InChIKey of carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is AHTAOMBOGBEPNV-QNTKWALQSA-N. The full InChI is InChI=1S/C16H19F3O3S.CH2O3/c17-16(18,19)14-6-1-2-7-15(14)23(20,21)13-9-8-12(10-13)22-11-4-3-5-11;2-1(3)4/h1-2,6-7,11-13H,3-5,8-10H2;(H2,2,3,4)/t12-,13-;/m0./s1.
What are the key properties of carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 410.41 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 90107384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).