(2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate

C39H42O8S2 — CID 161077966

IUPAC(2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate
SMILESCCCc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(O)c1.CCCc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C23H24O4S.C16H18O4S/c1-3-7-19-12-15-22(23(16-19)26-17-20-8-5-4-6-9-20)27-28(24,25)21-13-10-18(2)11-14-21;1-3-4-13-7-10-16(15(17)11-13)20-21(18,19)14-8-5-12(2)6-9-14/h4-6,8-16H,3,7,17H2,1-2H3;5-11,17H,3-4H2,1-2H3
InChIKeyUFNNWQKDMMJGIT-UHFFFAOYSA-N
MW702.89 g/mol
LogP8.72
Rot. Bonds13

About (2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate

(2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate (PubChem CID 161077966) has the molecular formula C39H42O8S2 and a molecular weight of 702.89 g/mol. Its IUPAC name is (2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate
PubChem CID161077966
Molecular FormulaC39H42O8S2
Molecular Weight702.89 g/mol
Exact Mass702.23
IUPAC Name(2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate
SMILESCCCc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(O)c1.CCCc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C23H24O4S.C16H18O4S/c1-3-7-19-12-15-22(23(16-19)26-17-20-8-5-4-6-9-20)27-28(24,25)21-13-10-18(2)11-14-21;1-3-4-13-7-10-16(15(17)11-13)20-21(18,19)14-8-5-12(2)6-9-14/h4-6,8-16H,3,7,17H2,1-2H3;5-11,17H,3-4H2,1-2H3
InChIKeyUFNNWQKDMMJGIT-UHFFFAOYSA-N
XLogP8.72
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate
CID 11082141
[4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid
CID 86630516
[2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122179
[2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate
CID 174898792
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 4-methylbenzenesulfonate
CID 2288717
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
4-propylphenol;toluene
CID 174488913
[3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate
CID 54532989
5-methyl-2-[(3-methylphenyl)methoxy]phenol
CID 82051938
[4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate
CID 175214980
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate (CID 161077966) is (2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate is CCCc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(O)c1.CCCc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OCc2ccccc2)c1.
What is the InChIKey of (2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate?
The InChIKey is UFNNWQKDMMJGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S.C16H18O4S/c1-3-7-19-12-15-22(23(16-19)26-17-20-8-5-4-6-9-20)27-28(24,25)21-13-10-18(2)11-14-21;1-3-4-13-7-10-16(15(17)11-13)20-21(18,19)14-8-5-12(2)6-9-14/h4-6,8-16H,3,7,17H2,1-2H3;5-11,17H,3-4H2,1-2H3.
What are the key properties of (2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate?
(2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate has a molecular weight of 702.89 g/mol, XLogP of 8.72, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 161077966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).