1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid

C31H35F2O7S2+ — CID 147961249

IUPAC1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid
SMILESCCC(C)(C)c1ccc(C(=O)C(C)(C)[S+]2CCOCC2)cc1-c1cc(OC(=O)C(F)(F)S(=O)(=O)O)cc2ccccc12
InChIInChI=1S/C31H34F2O7S2/c1-6-29(2,3)26-12-11-21(27(34)30(4,5)41-15-13-39-14-16-41)18-25(26)24-19-22(17-20-9-7-8-10-23(20)24)40-28(35)31(32,33)42(36,37)38/h7-12,17-19H,6,13-16H2,1-5H3/p+1
InChIKeyIPNMRBURWWLYBM-UHFFFAOYSA-O
MW621.74 g/mol
LogP6.19
Rot. Bonds9

About 1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid (PubChem CID 147961249) has the molecular formula C31H35F2O7S2+ and a molecular weight of 621.74 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid
PubChem CID147961249
Molecular FormulaC31H35F2O7S2+
Molecular Weight621.74 g/mol
Exact Mass621.18
IUPAC Name1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid
SMILESCCC(C)(C)c1ccc(C(=O)C(C)(C)[S+]2CCOCC2)cc1-c1cc(OC(=O)C(F)(F)S(=O)(=O)O)cc2ccccc12
InChIInChI=1S/C31H34F2O7S2/c1-6-29(2,3)26-12-11-21(27(34)30(4,5)41-15-13-39-14-16-41)18-25(26)24-19-22(17-20-9-7-8-10-23(20)24)40-28(35)31(32,33)42(36,37)38/h7-12,17-19H,6,13-16H2,1-5H3/p+1
InChIKeyIPNMRBURWWLYBM-UHFFFAOYSA-O
XLogP6.19
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(2,6-Dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid
CID 42630803
Ro 46-8515
CID 160370
3-[2,2-Bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one
CID 138981063
5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
5,5-difluoro-5-(phenylsulfonyl)pentyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163297782
4-[[3-[4-(1,1-Dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid
CID 166627367
2-[3,5-Bis(trifluoromethyl)phenyl]sulfonylethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 21583028
CID 11764026
CID 11764026
Methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
CID 19027153
[4-[1-Formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate
CID 56628149
1,1-Difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate
CID 58372315
1,1-Difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid
CID 58372316

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid (CID 147961249) is 1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid is CCC(C)(C)c1ccc(C(=O)C(C)(C)[S+]2CCOCC2)cc1-c1cc(OC(=O)C(F)(F)S(=O)(=O)O)cc2ccccc12.
What is the InChIKey of 1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid?
The InChIKey is IPNMRBURWWLYBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34F2O7S2/c1-6-29(2,3)26-12-11-21(27(34)30(4,5)41-15-13-39-14-16-41)18-25(26)24-19-22(17-20-9-7-8-10-23(20)24)40-28(35)31(32,33)42(36,37)38/h7-12,17-19H,6,13-16H2,1-5H3/p+1.
What are the key properties of 1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid has a molecular weight of 621.74 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 147961249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).