2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene

C18H17F3NO3S- — CID 163913945

IUPAC2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene
SMILESCC1(C)C=C(c2ccc(C(F)(F)F)cc2)C2=CCC(NS(=O)[O-])C=C2O1
InChIInChI=1S/C18H18F3NO3S/c1-17(2)10-15(11-3-5-12(6-4-11)18(19,20)21)14-8-7-13(22-26(23)24)9-16(14)25-17/h3-6,8-10,13,22H,7H2,1-2H3,(H,23,24)/p-1
InChIKeyLOAPONWNZXAOSS-UHFFFAOYSA-M
MW384.40 g/mol
LogP3.86
Rot. Bonds3

About 2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene

2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene (PubChem CID 163913945) has the molecular formula C18H17F3NO3S- and a molecular weight of 384.40 g/mol. Its IUPAC name is 2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene.

Molecular Properties

Compound Name2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene
PubChem CID163913945
Molecular FormulaC18H17F3NO3S-
Molecular Weight384.40 g/mol
Exact Mass384.09
IUPAC Name2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene
SMILESCC1(C)C=C(c2ccc(C(F)(F)F)cc2)C2=CCC(NS(=O)[O-])C=C2O1
InChIInChI=1S/C18H18F3NO3S/c1-17(2)10-15(11-3-5-12(6-4-11)18(19,20)21)14-8-7-13(22-26(23)24)9-16(14)25-17/h3-6,8-10,13,22H,7H2,1-2H3,(H,23,24)/p-1
InChIKeyLOAPONWNZXAOSS-UHFFFAOYSA-M
XLogP3.86
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.86
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-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene
CID 163913946
2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]chromene
CID 71243862
4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370457
1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370383
2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one
CID 44820116
2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene
CID 68858285
dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate
CID 23370571
1-[3-fluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370279
(7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
CID 101430018
(4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene
CID 132543924
(1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde
CID 11184358
1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
CID 140776435

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene?
The IUPAC name of 2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene (CID 163913945) is 2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene.
What is the SMILES notation for 2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene?
The canonical SMILES for 2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene is CC1(C)C=C(c2ccc(C(F)(F)F)cc2)C2=CCC(NS(=O)[O-])C=C2O1.
What is the InChIKey of 2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene?
The InChIKey is LOAPONWNZXAOSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18F3NO3S/c1-17(2)10-15(11-3-5-12(6-4-11)18(19,20)21)14-8-7-13(22-26(23)24)9-16(14)25-17/h3-6,8-10,13,22H,7H2,1-2H3,(H,23,24)/p-1.
What are the key properties of 2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene?
2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene has a molecular weight of 384.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene is sourced from PubChem (CID 163913945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).