(2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol

C18H26F4O4S — CID 10960640

IUPAC(2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol
SMILESCc1ccc(S(=O)(=O)C[C@@H]([C@H](C)O)[C@@](F)([C@@H](O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C18H26F4O4S/c1-11-6-8-13(9-7-11)27(25,26)10-14(12(2)23)17(19,18(20,21)22)15(24)16(3,4)5/h6-9,12,14-15,23-24H,10H2,1-5H3/t12-,14-,15-,17+/m0/s1
InChIKeyVMDOFARPJMYCGB-NZUILWFCSA-N
MW414.46 g/mol
LogP3.44
Rot. Bonds6

About (2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol

(2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol (PubChem CID 10960640) has the molecular formula C18H26F4O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol
PubChem CID10960640
Molecular FormulaC18H26F4O4S
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Name(2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol
SMILESCc1ccc(S(=O)(=O)C[C@@H]([C@H](C)O)[C@@](F)([C@@H](O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C18H26F4O4S/c1-11-6-8-13(9-7-11)27(25,26)10-14(12(2)23)17(19,18(20,21)22)15(24)16(3,4)5/h6-9,12,14-15,23-24H,10H2,1-5H3/t12-,14-,15-,17+/m0/s1
InChIKeyVMDOFARPJMYCGB-NZUILWFCSA-N
XLogP3.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol with MolForge

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Related Compounds

(1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol
CID 14936917
(1S,2R,3R,6R)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol
CID 134933577
(1S,2S,3R,6R)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol
CID 134933677
(R)-3-fluoro-3-phenyl-8-tosyloctan-1-ol
CID 138375715
(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol
CID 154713335
(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol
CID 154713337
(2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol
CID 23243902
(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-1-ol
CID 12146297
1-(Benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol
CID 19804768
1-(Benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol
CID 19804784
6-[4-(2,4-Difluorophenyl)phenyl]sulfonylhexan-1-ol
CID 58344098
3-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]cyclohexan-1-ol
CID 58344144

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol?
The IUPAC name of (2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol (CID 10960640) is (2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol.
What is the SMILES notation for (2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol?
The canonical SMILES for (2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol is Cc1ccc(S(=O)(=O)C[C@@H]([C@H](C)O)[C@@](F)([C@@H](O)C(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of (2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol?
The InChIKey is VMDOFARPJMYCGB-NZUILWFCSA-N. The full InChI is InChI=1S/C18H26F4O4S/c1-11-6-8-13(9-7-11)27(25,26)10-14(12(2)23)17(19,18(20,21)22)15(24)16(3,4)5/h6-9,12,14-15,23-24H,10H2,1-5H3/t12-,14-,15-,17+/m0/s1.
What are the key properties of (2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol?
(2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol has a molecular weight of 414.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol is sourced from PubChem (CID 10960640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).