[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid

C23H22F7NO5S — CID 122669332

IUPAC[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid
SMILESCC1(NC(=O)O)CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22F7NO5S/c1-19(31-18(32)33)10-12-20(13-11-19,37(35,36)17-8-6-16(24)7-9-17)14-2-4-15(5-3-14)21(34,22(25,26)27)23(28,29)30/h2-9,31,34H,10-13H2,1H3,(H,32,33)
InChIKeySUDXHHYTWPKKKA-UHFFFAOYSA-N
MW557.48 g/mol
LogP5.41
Rot. Bonds5

About [4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid

[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid (PubChem CID 122669332) has the molecular formula C23H22F7NO5S and a molecular weight of 557.48 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid
PubChem CID122669332
Molecular FormulaC23H22F7NO5S
Molecular Weight557.48 g/mol
Exact Mass557.11
IUPAC Name[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid
SMILESCC1(NC(=O)O)CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22F7NO5S/c1-19(31-18(32)33)10-12-20(13-11-19,37(35,36)17-8-6-16(24)7-9-17)14-2-4-15(5-3-14)21(34,22(25,26)27)23(28,29)30/h2-9,31,34H,10-13H2,1H3,(H,32,33)
InChIKeySUDXHHYTWPKKKA-UHFFFAOYSA-N
XLogP5.41
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid (CID 122669332) is [4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid is CC1(NC(=O)O)CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid?
The InChIKey is SUDXHHYTWPKKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7NO5S/c1-19(31-18(32)33)10-12-20(13-11-19,37(35,36)17-8-6-16(24)7-9-17)14-2-4-15(5-3-14)21(34,22(25,26)27)23(28,29)30/h2-9,31,34H,10-13H2,1H3,(H,32,33).
What are the key properties of [4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid?
[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid has a molecular weight of 557.48 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 122669332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).