sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate

C11H19NaO6S — CID 87423595

IUPACsodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate
SMILESCC(C)(C)OC(=O)C1C(C(O)S(=O)(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C11H20O6S.Na/c1-10(2,3)17-8(12)6-7(11(6,4)5)9(13)18(14,15)16;/h6-7,9,13H,1-5H3,(H,14,15,16);/q;+1/p-1
InChIKeyDVGBHWKJGAEKFH-UHFFFAOYSA-M
MW302.32 g/mol
LogP-2.53
Rot. Bonds3

About sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate

sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate (PubChem CID 87423595) has the molecular formula C11H19NaO6S and a molecular weight of 302.32 g/mol. Its IUPAC name is sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate
PubChem CID87423595
Molecular FormulaC11H19NaO6S
Molecular Weight302.32 g/mol
Exact Mass302.08
IUPAC Namesodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate
SMILESCC(C)(C)OC(=O)C1C(C(O)S(=O)(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C11H20O6S.Na/c1-10(2,3)17-8(12)6-7(11(6,4)5)9(13)18(14,15)16;/h6-7,9,13H,1-5H3,(H,14,15,16);/q;+1/p-1
InChIKeyDVGBHWKJGAEKFH-UHFFFAOYSA-M
XLogP-2.53
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate
CID 87423762
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
[(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid
CID 87205967
cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate
CID 102246878
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
tert-butyl 3-acetyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889585
tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11521335
trans-methyl (1R,3R)-3-[(1S,2S)-1,2-dihydroxy-2-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]ethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10957988
trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10038879
3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid
CID 13093787

Frequently Asked Questions

What is the IUPAC name of sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate?
The IUPAC name of sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate (CID 87423595) is sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate.
What is the SMILES notation for sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate?
The canonical SMILES for sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate is CC(C)(C)OC(=O)C1C(C(O)S(=O)(=O)[O-])C1(C)C.[Na+].
What is the InChIKey of sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate?
The InChIKey is DVGBHWKJGAEKFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20O6S.Na/c1-10(2,3)17-8(12)6-7(11(6,4)5)9(13)18(14,15)16;/h6-7,9,13H,1-5H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate?
sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate has a molecular weight of 302.32 g/mol, XLogP of -2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate is sourced from PubChem (CID 87423595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).