sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate

C20H21NaO7S — CID 87423584

IUPACsodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate
SMILESCC1(C)C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H22O7S.Na/c1-20(2)16(17(20)19(22)28(23,24)25)18(21)26-12-13-7-6-10-15(11-13)27-14-8-4-3-5-9-14;/h3-11,16-17,19,22H,12H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyVBHNMJRJOYZOQQ-UHFFFAOYSA-M
MW428.44 g/mol
LogP-0.34
Rot. Bonds7

About sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate

sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate (PubChem CID 87423584) has the molecular formula C20H21NaO7S and a molecular weight of 428.44 g/mol. Its IUPAC name is sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate
PubChem CID87423584
Molecular FormulaC20H21NaO7S
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Namesodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate
SMILESCC1(C)C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H22O7S.Na/c1-20(2)16(17(20)19(22)28(23,24)25)18(21)26-12-13-7-6-10-15(11-13)27-14-8-4-3-5-9-14;/h3-11,16-17,19,22H,12H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyVBHNMJRJOYZOQQ-UHFFFAOYSA-M
XLogP-0.34
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 70577671
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54012056
3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride;(3-phenoxyphenyl)methanol;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 157120524
cis-(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylpropoxyiminomethyl)cyclopropane-1-carboxylate
CID 54261640
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57018271
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
(3-phenoxyphenyl)methyl N-(1-phenylethyl)-N-propan-2-ylcarbamate
CID 21125417
cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88742789
(3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate
CID 13044731
(3-phenoxyphenyl)methyl 3-[(methoxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
CID 56983106

Frequently Asked Questions

What is the IUPAC name of sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate?
The IUPAC name of sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate (CID 87423584) is sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate.
What is the SMILES notation for sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate?
The canonical SMILES for sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate is CC1(C)C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate?
The InChIKey is VBHNMJRJOYZOQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22O7S.Na/c1-20(2)16(17(20)19(22)28(23,24)25)18(21)26-12-13-7-6-10-15(11-13)27-14-8-4-3-5-9-14;/h3-11,16-17,19,22H,12H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate?
sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate has a molecular weight of 428.44 g/mol, XLogP of -0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate is sourced from PubChem (CID 87423584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).