CID 175083102

C9H11F3NO3S- — CID 175083102

IUPAC—
SMILESCc1cccc(C)c1OC(F)(F)F.NS(=O)[O-]
InChIInChI=1S/C9H9F3O.H3NO2S/c1-6-4-3-5-7(2)8(6)13-9(10,11)12;1-4(2)3/h3-5H,1-2H3;1H2,(H,2,3)/p-1
InChIKeyLEXVNOXSNUWRKX-UHFFFAOYSA-M
MW270.25 g/mol
LogP1.94
Rot. Bonds1

About CID 175083102

CID 175083102 (PubChem CID 175083102) has the molecular formula C9H11F3NO3S- and a molecular weight of 270.25 g/mol.

Molecular Properties

Compound NameCID 175083102
PubChem CID175083102
Molecular FormulaC9H11F3NO3S-
Molecular Weight270.25 g/mol
Exact Mass270.04
IUPAC Name—
SMILESCc1cccc(C)c1OC(F)(F)F.NS(=O)[O-]
InChIInChI=1S/C9H9F3O.H3NO2S/c1-6-4-3-5-7(2)8(6)13-9(10,11)12;1-4(2)3/h3-5H,1-2H3;1H2,(H,2,3)/p-1
InChIKeyLEXVNOXSNUWRKX-UHFFFAOYSA-M
XLogP1.94
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylphenoxy)-2,2-difluoroacetate
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1-(difluoromethyl)-3-methyl-2-(trifluoromethoxy)benzene
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(2,6-dimethylphenoxy)-difluoromethanol
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1-ethoxy-3-methyl-2-(trifluoromethoxy)benzene
CID 118269087
1-methyl-3-propoxy-2-(trifluoromethoxy)benzene
CID 118268763
1-methyl-7-(trifluoromethoxy)naphthalene
CID 118830496
CID 175437341
CID 175437341
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
1,3-dimethyl-2,4-bis(trifluoromethoxy)benzene
CID 173196133
[3-ethyl-2-(trifluoromethoxy)phenyl]methanamine
CID 170998610
[4-methyl-3-(trifluoromethoxy)-2-pyridinyl]methanamine
CID 118831271

Frequently Asked Questions

What is the IUPAC name of CID 175083102?
The IUPAC name of CID 175083102 (CID 175083102) is not available.
What is the SMILES notation for CID 175083102?
The canonical SMILES for CID 175083102 is Cc1cccc(C)c1OC(F)(F)F.NS(=O)[O-].
What is the InChIKey of CID 175083102?
The InChIKey is LEXVNOXSNUWRKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F3O.H3NO2S/c1-6-4-3-5-7(2)8(6)13-9(10,11)12;1-4(2)3/h3-5H,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 175083102?
CID 175083102 has a molecular weight of 270.25 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175083102 is sourced from PubChem (CID 175083102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).