2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

C15H11ClF3NO5S — CID 52941374

IUPAC2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H11ClF3NO5S/c1-14(21,15(17,18)19)9-2-5-11(6-3-9)26(24,25)13-7-4-10(20(22)23)8-12(13)16/h2-8,21H,1H3
InChIKeyOYMRQWMCPFIIRM-UHFFFAOYSA-N
MW409.77 g/mol
LogP3.85
Rot. Bonds4

About 2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 52941374) has the molecular formula C15H11ClF3NO5S and a molecular weight of 409.77 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID52941374
Molecular FormulaC15H11ClF3NO5S
Molecular Weight409.77 g/mol
Exact Mass409.00
IUPAC Name2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H11ClF3NO5S/c1-14(21,15(17,18)19)9-2-5-11(6-3-9)26(24,25)13-7-4-10(20(22)23)8-12(13)16/h2-8,21H,1H3
InChIKeyOYMRQWMCPFIIRM-UHFFFAOYSA-N
XLogP3.85
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.77
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (CID 52941374) is 2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is OYMRQWMCPFIIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO5S/c1-14(21,15(17,18)19)9-2-5-11(6-3-9)26(24,25)13-7-4-10(20(22)23)8-12(13)16/h2-8,21H,1H3.
What are the key properties of 2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 409.77 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 52941374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).