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HBWOTPFAVCNZFK-UHFFFAOYSA-N

C21H23F3O6S2 — CID 118432413

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(S(=O)(=O)CCO)cc2)C1
InChIInChI=1S/C21H23F3O6S2/c1-20(32(28,29)18-4-2-3-16(13-18)21(22,23)24)9-11-30-19(14-20)15-5-7-17(8-6-15)31(26,27)12-10-25/h2-8,13,19,25H,9-12,14H2,1H3
InChIKeyHBWOTPFAVCNZFK-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.56
Rot. Bonds6

About HBWOTPFAVCNZFK-UHFFFAOYSA-N

HBWOTPFAVCNZFK-UHFFFAOYSA-N (PubChem CID 118432413) has the molecular formula C21H23F3O6S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[4-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol.

Molecular Properties

Compound NameHBWOTPFAVCNZFK-UHFFFAOYSA-N
PubChem CID118432413
Molecular FormulaC21H23F3O6S2
Molecular Weight492.54 g/mol
Exact Mass492.09
IUPAC Name2-[4-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(S(=O)(=O)CCO)cc2)C1
InChIInChI=1S/C21H23F3O6S2/c1-20(32(28,29)18-4-2-3-16(13-18)21(22,23)24)9-11-30-19(14-20)15-5-7-17(8-6-15)31(26,27)12-10-25/h2-8,13,19,25H,9-12,14H2,1H3
InChIKeyHBWOTPFAVCNZFK-UHFFFAOYSA-N
XLogP3.56
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of HBWOTPFAVCNZFK-UHFFFAOYSA-N?
The IUPAC name of HBWOTPFAVCNZFK-UHFFFAOYSA-N (CID 118432413) is 2-[4-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol.
What is the SMILES notation for HBWOTPFAVCNZFK-UHFFFAOYSA-N?
The canonical SMILES for HBWOTPFAVCNZFK-UHFFFAOYSA-N is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(S(=O)(=O)CCO)cc2)C1.
What is the InChIKey of HBWOTPFAVCNZFK-UHFFFAOYSA-N?
The InChIKey is HBWOTPFAVCNZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O6S2/c1-20(32(28,29)18-4-2-3-16(13-18)21(22,23)24)9-11-30-19(14-20)15-5-7-17(8-6-15)31(26,27)12-10-25/h2-8,13,19,25H,9-12,14H2,1H3.
What are the key properties of HBWOTPFAVCNZFK-UHFFFAOYSA-N?
HBWOTPFAVCNZFK-UHFFFAOYSA-N has a molecular weight of 492.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for HBWOTPFAVCNZFK-UHFFFAOYSA-N is sourced from PubChem (CID 118432413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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