(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate

C17H28O5S — CID 101457111

IUPAC(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)CCC(O)C(C)(C)O)cc1
InChIInChI=1S/C17H28O5S/c1-13-5-8-15(9-6-13)23(20,21)22-12-11-14(2)7-10-16(18)17(3,4)19/h5-6,8-9,14,16,18-19H,7,10-12H2,1-4H3
InChIKeyNRXYOZSXHKUTPA-UHFFFAOYSA-N
MW344.47 g/mol
LogP2.64
Rot. Bonds9

About (6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate

(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate (PubChem CID 101457111) has the molecular formula C17H28O5S and a molecular weight of 344.47 g/mol. Its IUPAC name is (6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate
PubChem CID101457111
Molecular FormulaC17H28O5S
Molecular Weight344.47 g/mol
Exact Mass344.17
IUPAC Name(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)CCC(O)C(C)(C)O)cc1
InChIInChI=1S/C17H28O5S/c1-13-5-8-15(9-6-13)23(20,21)22-12-11-14(2)7-10-16(18)17(3,4)19/h5-6,8-9,14,16,18-19H,7,10-12H2,1-4H3
InChIKeyNRXYOZSXHKUTPA-UHFFFAOYSA-N
XLogP2.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
CID 13192438
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10021322
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate
CID 121315050
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943

Frequently Asked Questions

What is the IUPAC name of (6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate?
The IUPAC name of (6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate (CID 101457111) is (6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate?
The canonical SMILES for (6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(C)CCC(O)C(C)(C)O)cc1.
What is the InChIKey of (6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate?
The InChIKey is NRXYOZSXHKUTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5S/c1-13-5-8-15(9-6-13)23(20,21)22-12-11-14(2)7-10-16(18)17(3,4)19/h5-6,8-9,14,16,18-19H,7,10-12H2,1-4H3.
What are the key properties of (6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate?
(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate has a molecular weight of 344.47 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 101457111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).