3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol

C25H27FO5S2 — CID 86630498

IUPAC3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol
SMILESCC(C)Cc1ccc(C(CO)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27FO5S2/c1-19(2)17-20-13-15-21(16-14-20)24(18-27)25(26,32(28,29)22-9-5-3-6-10-22)33(30,31)23-11-7-4-8-12-23/h3-16,19,24,27H,17-18H2,1-2H3
InChIKeyPHQQLRUNFPCGQC-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.53
Rot. Bonds9

About 3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol

3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol (PubChem CID 86630498) has the molecular formula C25H27FO5S2 and a molecular weight of 490.62 g/mol. Its IUPAC name is 3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol
PubChem CID86630498
Molecular FormulaC25H27FO5S2
Molecular Weight490.62 g/mol
Exact Mass490.13
IUPAC Name3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol
SMILESCC(C)Cc1ccc(C(CO)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27FO5S2/c1-19(2)17-20-13-15-21(16-14-20)24(18-27)25(26,32(28,29)22-9-5-3-6-10-22)33(30,31)23-11-7-4-8-12-23/h3-16,19,24,27H,17-18H2,1-2H3
InChIKeyPHQQLRUNFPCGQC-UHFFFAOYSA-N
XLogP4.53
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol?
The IUPAC name of 3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol (CID 86630498) is 3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol.
What is the SMILES notation for 3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol?
The canonical SMILES for 3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol is CC(C)Cc1ccc(C(CO)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol?
The InChIKey is PHQQLRUNFPCGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO5S2/c1-19(2)17-20-13-15-21(16-14-20)24(18-27)25(26,32(28,29)22-9-5-3-6-10-22)33(30,31)23-11-7-4-8-12-23/h3-16,19,24,27H,17-18H2,1-2H3.
What are the key properties of 3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol?
3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol has a molecular weight of 490.62 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]propan-1-ol is sourced from PubChem (CID 86630498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).