2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol

C15H13ClF4O3S — CID 59383485

IUPAC2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(S(O)(O)c2ccc(F)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H13ClF4O3S/c1-14(21,15(18,19)20)9-2-5-11(6-3-9)24(22,23)13-7-4-10(17)8-12(13)16/h2-8,21-23H,1H3
InChIKeyDIADNDPLMFGBGX-UHFFFAOYSA-N
MW384.78 g/mol
LogP5.42
Rot. Bonds3

About 2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 59383485) has the molecular formula C15H13ClF4O3S and a molecular weight of 384.78 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID59383485
Molecular FormulaC15H13ClF4O3S
Molecular Weight384.78 g/mol
Exact Mass384.02
IUPAC Name2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(S(O)(O)c2ccc(F)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H13ClF4O3S/c1-14(21,15(18,19)20)9-2-5-11(6-3-9)24(22,23)13-7-4-10(17)8-12(13)16/h2-8,21-23H,1H3
InChIKeyDIADNDPLMFGBGX-UHFFFAOYSA-N
XLogP5.42
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.78
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 59383485) is 2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(S(O)(O)c2ccc(F)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is DIADNDPLMFGBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF4O3S/c1-14(21,15(18,19)20)9-2-5-11(6-3-9)24(22,23)13-7-4-10(17)8-12(13)16/h2-8,21-23H,1H3.
What are the key properties of 2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 384.78 g/mol, XLogP of 5.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 59383485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).