(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid

C20H23FO6S2 — CID 135019281

IUPAC(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid
SMILESCCCC[C@H](CC(=O)O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23FO6S2/c1-2-3-10-16(15-19(22)23)20(21,28(24,25)17-11-6-4-7-12-17)29(26,27)18-13-8-5-9-14-18/h4-9,11-14,16H,2-3,10,15H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyAWIBWSSQSGLPEZ-MRXNPFEDSA-N
MW442.53 g/mol
LogP3.84
Rot. Bonds10

About (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid

(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid (PubChem CID 135019281) has the molecular formula C20H23FO6S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid.

Molecular Properties

Compound Name(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid
PubChem CID135019281
Molecular FormulaC20H23FO6S2
Molecular Weight442.53 g/mol
Exact Mass442.09
IUPAC Name(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid
SMILESCCCC[C@H](CC(=O)O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23FO6S2/c1-2-3-10-16(15-19(22)23)20(21,28(24,25)17-11-6-4-7-12-17)29(26,27)18-13-8-5-9-14-18/h4-9,11-14,16H,2-3,10,15H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyAWIBWSSQSGLPEZ-MRXNPFEDSA-N
XLogP3.84
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-Benzylphenyl)sulfonylhexanoic acid
CID 15667472
2-[3-(Benzenesulfonyl)phenyl]propanoic acid
CID 44427691
2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
Phenyl(phenylsulfonyl)acetic acid
CID 275598
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
CID 135019279
4-[Bis(benzenesulfonyl)-fluoromethyl]hexan-2-one
CID 135070601
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
2-(4-Methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 19878836
3-(4-Cyclohexyl-3-methylsulfonylphenyl)-2-fluoropropanoic acid
CID 21506231

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid?
The IUPAC name of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid (CID 135019281) is (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid.
What is the SMILES notation for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid?
The canonical SMILES for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid is CCCC[C@H](CC(=O)O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid?
The InChIKey is AWIBWSSQSGLPEZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23FO6S2/c1-2-3-10-16(15-19(22)23)20(21,28(24,25)17-11-6-4-7-12-17)29(26,27)18-13-8-5-9-14-18/h4-9,11-14,16H,2-3,10,15H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid?
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid has a molecular weight of 442.53 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid is sourced from PubChem (CID 135019281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).