1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate

C14H8F6O5S — CID 90130996

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1cccc2cc(OS(=O)O)ccc12
InChIInChI=1S/C14H8F6O5S/c15-13(16,17)12(14(18,19)20)24-11(21)10-3-1-2-7-6-8(25-26(22)23)4-5-9(7)10/h1-6,12H,(H,22,23)
InChIKeyRQKGNBRFFNTPEH-UHFFFAOYSA-N
MW402.27 g/mol
LogP4.01
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate (PubChem CID 90130996) has the molecular formula C14H8F6O5S and a molecular weight of 402.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate
PubChem CID90130996
Molecular FormulaC14H8F6O5S
Molecular Weight402.27 g/mol
Exact Mass402.00
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1cccc2cc(OS(=O)O)ccc12
InChIInChI=1S/C14H8F6O5S/c15-13(16,17)12(14(18,19)20)24-11(21)10-3-1-2-7-6-8(25-26(22)23)4-5-9(7)10/h1-6,12H,(H,22,23)
InChIKeyRQKGNBRFFNTPEH-UHFFFAOYSA-N
XLogP4.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate
CID 154171146
methyl 6-methoxycarbonyloxynaphthalene-1-carboxylate
CID 22895779
methyl 6-sulfanyloxynaphthalene-1-carboxylate
CID 143499050
methyl 6-(1-ethenoxyethoxy)naphthalene-1-carboxylate
CID 22895778
(5-propan-2-yloxycarbonylnaphthalen-2-yl)boronic acid
CID 133054597
4-(6-hydroxynaphthalene-1-carbonyl)oxybenzoic acid
CID 57085233
fluoro anthracene-1-carboxylate
CID 177083342
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
[(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 146164473
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate (CID 90130996) is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)c1cccc2cc(OS(=O)O)ccc12.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate?
The InChIKey is RQKGNBRFFNTPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6O5S/c15-13(16,17)12(14(18,19)20)24-11(21)10-3-1-2-7-6-8(25-26(22)23)4-5-9(7)10/h1-6,12H,(H,22,23).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate has a molecular weight of 402.27 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate is sourced from PubChem (CID 90130996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).