[(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid

C10H18O6S — CID 87205967

IUPAC[(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid
SMILESCC(C)OC(=O)[C@H]1[C@H](C(O)S(=O)(=O)O)C1(C)C
InChIInChI=1S/C10H18O6S/c1-5(2)16-8(11)6-7(10(6,3)4)9(12)17(13,14)15/h5-7,9,12H,1-4H3,(H,13,14,15)/t6-,7-,9?/m1/s1
InChIKeyVPFHODQMMYEJRW-UMPGHQJDSA-N
MW266.31 g/mol
LogP0.42
Rot. Bonds4

About [(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid

[(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid (PubChem CID 87205967) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is [(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid.

Molecular Properties

Compound Name[(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid
PubChem CID87205967
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name[(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid
SMILESCC(C)OC(=O)[C@H]1[C@H](C(O)S(=O)(=O)O)C1(C)C
InChIInChI=1S/C10H18O6S/c1-5(2)16-8(11)6-7(10(6,3)4)9(12)17(13,14)15/h5-7,9,12H,1-4H3,(H,13,14,15)/t6-,7-,9?/m1/s1
InChIKeyVPFHODQMMYEJRW-UMPGHQJDSA-N
XLogP0.42
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid?
The IUPAC name of [(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid (CID 87205967) is [(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid.
What is the SMILES notation for [(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid?
The canonical SMILES for [(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid is CC(C)OC(=O)[C@H]1[C@H](C(O)S(=O)(=O)O)C1(C)C.
What is the InChIKey of [(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid?
The InChIKey is VPFHODQMMYEJRW-UMPGHQJDSA-N. The full InChI is InChI=1S/C10H18O6S/c1-5(2)16-8(11)6-7(10(6,3)4)9(12)17(13,14)15/h5-7,9,12H,1-4H3,(H,13,14,15)/t6-,7-,9?/m1/s1.
What are the key properties of [(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid?
[(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid has a molecular weight of 266.31 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl]-hydroxymethanesulfonic acid is sourced from PubChem (CID 87205967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).