[1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate

C28H31F5O6S2 — CID 140587575

IUPAC[1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(c2ccc(O)c3ccccc23)CCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H31F5O6S2/c29-27(30,31)24(38-25(35)26-14-17-11-18(15-26)13-19(12-17)16-26)28(32,33)41(36,37)39-40(9-3-4-10-40)23-8-7-22(34)20-5-1-2-6-21(20)23/h1-2,5-8,17-19,24,34H,3-4,9-16H2
InChIKeyIBJRSEXVFXHPPD-UHFFFAOYSA-N
MW622.67 g/mol
LogP7.05
Rot. Bonds7

About [1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate

[1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate (PubChem CID 140587575) has the molecular formula C28H31F5O6S2 and a molecular weight of 622.67 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate
PubChem CID140587575
Molecular FormulaC28H31F5O6S2
Molecular Weight622.67 g/mol
Exact Mass622.15
IUPAC Name[1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(c2ccc(O)c3ccccc23)CCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H31F5O6S2/c29-27(30,31)24(38-25(35)26-14-17-11-18(15-26)13-19(12-17)16-26)28(32,33)41(36,37)39-40(9-3-4-10-40)23-8-7-22(34)20-5-1-2-6-21(20)23/h1-2,5-8,17-19,24,34H,3-4,9-16H2
InChIKeyIBJRSEXVFXHPPD-UHFFFAOYSA-N
XLogP7.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Hydroxynaphthyl-1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662326
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 87452571
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
1,1,2,2,3,3-Hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid
CID 118011328
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate (CID 140587575) is [1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(c2ccc(O)c3ccccc23)CCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate?
The InChIKey is IBJRSEXVFXHPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F5O6S2/c29-27(30,31)24(38-25(35)26-14-17-11-18(15-26)13-19(12-17)16-26)28(32,33)41(36,37)39-40(9-3-4-10-40)23-8-7-22(34)20-5-1-2-6-21(20)23/h1-2,5-8,17-19,24,34H,3-4,9-16H2.
What are the key properties of [1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate?
[1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate has a molecular weight of 622.67 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-3-[1-(4-hydroxynaphthalen-1-yl)thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 140587575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).