(1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate

C10H21O5S- — CID 2027692

IUPAC(1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate
SMILESC[C@H](CCCC(C)(C)O)C[C@@H](O)S(=O)(=O)[O-]
InChIInChI=1S/C10H22O5S/c1-8(5-4-6-10(2,3)12)7-9(11)16(13,14)15/h8-9,11-12H,4-7H2,1-3H3,(H,13,14,15)/p-1/t8-,9+/m1/s1
InChIKeyOFDAQGYTOTXHPR-BDAKNGLRSA-M
MW253.34 g/mol
LogP0.82
Rot. Bonds7

About (1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate

(1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate (PubChem CID 2027692) has the molecular formula C10H21O5S- and a molecular weight of 253.34 g/mol. Its IUPAC name is (1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate.

Molecular Properties

Compound Name(1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate
PubChem CID2027692
Molecular FormulaC10H21O5S-
Molecular Weight253.34 g/mol
Exact Mass253.11
IUPAC Name(1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate
SMILESC[C@H](CCCC(C)(C)O)C[C@@H](O)S(=O)(=O)[O-]
InChIInChI=1S/C10H22O5S/c1-8(5-4-6-10(2,3)12)7-9(11)16(13,14)15/h8-9,11-12H,4-7H2,1-3H3,(H,13,14,15)/p-1/t8-,9+/m1/s1
InChIKeyOFDAQGYTOTXHPR-BDAKNGLRSA-M
XLogP0.82
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.82
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,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate?
The IUPAC name of (1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate (CID 2027692) is (1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate.
What is the SMILES notation for (1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate?
The canonical SMILES for (1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate is C[C@H](CCCC(C)(C)O)C[C@@H](O)S(=O)(=O)[O-].
What is the InChIKey of (1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate?
The InChIKey is OFDAQGYTOTXHPR-BDAKNGLRSA-M. The full InChI is InChI=1S/C10H22O5S/c1-8(5-4-6-10(2,3)12)7-9(11)16(13,14)15/h8-9,11-12H,4-7H2,1-3H3,(H,13,14,15)/p-1/t8-,9+/m1/s1.
What are the key properties of (1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate?
(1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate has a molecular weight of 253.34 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate is sourced from PubChem (CID 2027692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).