3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: 3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate

3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate (PubChem CID 162238820) has the molecular formula C121H139F10N2O19S8+ and a molecular weight of 2371.95 g/mol. Its IUPAC name is 3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate.

Molecular Properties

Compound Name	3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate
PubChem CID	162238820
Molecular Formula	C121H139F10N2O19S8+
Molecular Weight	2371.95 g/mol
Exact Mass	2369.76
IUPAC Name	3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate
SMILES	CC(=O)c1ccc2c([S+]3CCCC3)c(OC3CCCCCC3)ccc2c1.CC(Oc1ccc2ccccc2c1[S+]1CCCC1)C1CC1.COC(=O)c1cc([S+]2CCCC2)c2ccccc2c1OCCC1CCCC1.O=C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(N1CCCCC1)C(F)(F)S(=O)(=O)[O-].O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc2cc([S+](c3ccc(OCC4CCCCC4)cc3)c3ccc4ccccc4c3)ccc2c1
InChI	InChI=1S/C33H31OS.C23H29O3S.C23H29O2S.C19H23OS.C13H18F2O4S.C7H11F2NO4S.C3F6NO4S2/c1-2-8-25(9-3-1)24-34-30-16-20-31(21-17-30)35(32-18-14-26-10-4-6-12-28(26)22-32)33-19-15-27-11-5-7-13-29(27)23-33;1-25-23(24)20-16-21(27-14-6-7-15-27)18-10-4-5-11-19(18)22(20)26-13-12-17-8-2-3-9-17;1-17(24)18-10-12-21-19(16-18)11-13-22(23(21)26-14-6-7-15-26)25-20-8-4-2-3-5-9-20;1-14(15-8-9-15)20-18-11-10-16-6-2-3-7-17(16)19(18)21-12-4-5-13-21;14-13(15,20(17,18)19)11(16)7-12-4-8-1-9(5-12)3-10(2-8)6-12;8-7(9,15(12,13)14)6(11)10-4-2-1-3-5-10;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h4-7,10-23,25H,1-3,8-9,24H2;4-5,10-11,16-17H,2-3,6-9,12-15H2,1H3;10-13,16,20H,2-9,14-15H2,1H3;2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3;8-10H,1-7H2,(H,17,18,19);1-5H2,(H,12,13,14);/q4*+1;;;-1/p-2
InChIKey	ZWKUSOCKHJNKSO-UHFFFAOYSA-L
XLogP	28.40
TPSA	314.45 Å²
H-Bond Donors
H-Bond Acceptors	19
Rotatable Bonds	26
Heavy Atoms	160
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2371.95
LogP ≤ 5	28.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate?

The IUPAC name of 3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate (CID 162238820) is 3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate.

What is the SMILES notation for 3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate?

The canonical SMILES for 3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate is CC(=O)c1ccc2c([S+]3CCCC3)c(OC3CCCCCC3)ccc2c1.CC(Oc1ccc2ccccc2c1[S+]1CCCC1)C1CC1.COC(=O)c1cc([S+]2CCCC2)c2ccccc2c1OCCC1CCCC1.O=C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(N1CCCCC1)C(F)(F)S(=O)(=O)[O-].O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc2cc([S+](c3ccc(OCC4CCCCC4)cc3)c3ccc4ccccc4c3)ccc2c1.

What is the InChIKey of 3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate?

The InChIKey is ZWKUSOCKHJNKSO-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H31OS.C23H29O3S.C23H29O2S.C19H23OS.C13H18F2O4S.C7H11F2NO4S.C3F6NO4S2/c1-2-8-25(9-3-1)24-34-30-16-20-31(21-17-30)35(32-18-14-26-10-4-6-12-28(26)22-32)33-19-15-27-11-5-7-13-29(27)23-33;1-25-23(24)20-16-21(27-14-6-7-15-27)18-10-4-5-11-19(18)22(20)26-13-12-17-8-2-3-9-17;1-17(24)18-10-12-21-19(16-18)11-13-22(23(21)26-14-6-7-15-26)25-20-8-4-2-3-5-9-20;1-14(15-8-9-15)20-18-11-10-16-6-2-3-7-17(16)19(18)21-12-4-5-13-21;14-13(15,20(17,18)19)11(16)7-12-4-8-1-9(5-12)3-10(2-8)6-12;8-7(9,15(12,13)14)6(11)10-4-2-1-3-5-10;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h4-7,10-23,25H,1-3,8-9,24H2;4-5,10-11,16-17H,2-3,6-9,12-15H2,1H3;10-13,16,20H,2-9,14-15H2,1H3;2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3;8-10H,1-7H2,(H,17,18,19);1-5H2,(H,12,13,14);/q4*+1;;;-1/p-2.

What are the key properties of 3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate?

Where does this data come from?

All data for 3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methyl 1-(2-cyclopentylethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 162238820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).